cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2bxvx1
title: CCDC 2172694: Experimental Crystal Structure Determination

description: Related Article: Branko Mitasev, Jiong Yang, Fabian Gusovsky, Dixit Girish, Anil Shahaji Khile, Venkata Sasidhar Balla, Venugopalarao Vikram, Anand Vaddi, Srikanth Bathula, Srinivasa Rao Sugandham, Chiranjeevi Terli, Vijay Kalla, Pavan Kumar Rayaprolu, Ravi Kumar Talabhakthula, Masaharu Gotoda, Bruno Melillo, Stuart L. Schreiber, Francis G. Fang|2022|Org.Process Res.Dev.|26|817|doi:10.1021/acs.oprd.1c00225
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxvy2
title: CCDC 2172695: Experimental Crystal Structure Determination

description: Related Article: Branko Mitasev, Jiong Yang, Fabian Gusovsky, Dixit Girish, Anil Shahaji Khile, Venkata Sasidhar Balla, Venugopalarao Vikram, Anand Vaddi, Srikanth Bathula, Srinivasa Rao Sugandham, Chiranjeevi Terli, Vijay Kalla, Pavan Kumar Rayaprolu, Ravi Kumar Talabhakthula, Masaharu Gotoda, Bruno Melillo, Stuart L. Schreiber, Francis G. Fang|2022|Org.Process Res.Dev.|26|817|doi:10.1021/acs.oprd.1c00225
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxvz3
title: CCDC 2172696: Experimental Crystal Structure Determination

description: Related Article: Branko Mitasev, Jiong Yang, Fabian Gusovsky, Dixit Girish, Anil Shahaji Khile, Venkata Sasidhar Balla, Venugopalarao Vikram, Anand Vaddi, Srikanth Bathula, Srinivasa Rao Sugandham, Chiranjeevi Terli, Vijay Kalla, Pavan Kumar Rayaprolu, Ravi Kumar Talabhakthula, Masaharu Gotoda, Bruno Melillo, Stuart L. Schreiber, Francis G. Fang|2022|Org.Process Res.Dev.|26|817|doi:10.1021/acs.oprd.1c00225
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxw05
title: CCDC 2172697: Experimental Crystal Structure Determination

description: Related Article: Branko Mitasev, Jiong Yang, Fabian Gusovsky, Dixit Girish, Anil Shahaji Khile, Venkata Sasidhar Balla, Venugopalarao Vikram, Anand Vaddi, Srikanth Bathula, Srinivasa Rao Sugandham, Chiranjeevi Terli, Vijay Kalla, Pavan Kumar Rayaprolu, Ravi Kumar Talabhakthula, Masaharu Gotoda, Bruno Melillo, Stuart L. Schreiber, Francis G. Fang|2022|Org.Process Res.Dev.|26|817|doi:10.1021/acs.oprd.1c00225
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxwlr
title: CCDC 2172715: Experimental Crystal Structure Determination

description: Related Article: Sambasivarao Kotha, Usha Nandan Chaurasia, Saima Ansari|2022|Chem. Sel.|7|e202202497|doi:10.1002/slct.202202497
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxwms
title: CCDC 2172716: Experimental Crystal Structure Determination

description: Related Article: Sambasivarao Kotha, Usha Nandan Chaurasia, Saima Ansari|2022|Chem. Sel.|7|e202202497|doi:10.1002/slct.202202497
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2by4ct
title: CSD 2172956: Experimental Crystal Structure Determination

description: Related Article: Oluwagbemiga P. Ojo, Winnie Wong-Ng, Tieyan Chang, Yu-Sheng Chen, George S. Nolas|2022|Crystals|12|1310|doi:10.3390/cryst12091310
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxxmt
title: CCDC 2172747: Experimental Crystal Structure Determination

description: Related Article: Qianqian Gu, Kun He, Weikun Zeng, Ling Jiang, Zhi Qiao, Jun Lin, Yi Jin|2022|Tetrahedron Lett.|103|153993|doi:10.1016/j.tetlet.2022.153993
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxxv1
title: CCDC 2172754: Experimental Crystal Structure Determination

description: Related Article: Chuang Niu, Dian-Bing Zhou, Xinmin Huang, Zheng-Chun Yin, Guan-Wu Wang|2024|Org.Lett.|26|5300|doi:10.1021/acs.orglett.4c01676
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy07
title: CCDC 2172759: Experimental Crystal Structure Determination

description: Related Article: Y. N. Toikka, Yu. N. Toikka, A. S. Mereshchenko, G. L. Starova, N. A. Bokach|2022|Zh.Obshch.Khim.|92|1467|doi:10.1134/S107036322208014X
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy29
title: CCDC 2172761: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy3b
title: CCDC 2172762: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy4c
title: CCDC 2172763: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy5d
title: CCDC 2172764: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy6f
title: CCDC 2172765: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxy7g
title: CCDC 2172766: Experimental Crystal Structure Determination

description: Related Article: Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Hanan A. Mohamed, Abdelbasset A. Farahat, Benson M. Kariuki|2022|Heterocycles|104|1601|doi:10.3987/COM-22-14700
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bx6yf
title: CCDC 2172075: Experimental Crystal Structure Determination

description: Related Article: Satya Kumar Avula, Saeed Ullah, Sobia Ahsan Halim, Ajmal Khan, Muhammad U. Anwar, René Csuk, Ahmed Al-Harrasi|2023|J.Mol.Struct.|1274|134560|doi:10.1016/j.molstruc.2022.134560
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxz08
title: CCDC 2172790: Experimental Crystal Structure Determination

description: Related Article: weihui Bi, Qingfeng Dong|2022|CSD Communication|||
description: Related Article: Weihui Bi, Zisheng Wang, Hanming Li, Yilong Song, Xiaoting Liu, Yingqi Wang, Chengda Ge, Anran Wang, Yifei Kang, Yang Yang, Bao Li, Qingfeng Dong|2022|J.Phys.Chem.Lett.|13|6792|doi:10.1021/acs.jpclett.2c01868
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxzcm
title: CCDC 2172801: Experimental Crystal Structure Determination

description: Related Article: Jaber Salehzadeh, Farough Nasiri|2023|Res.Chem.Intermed.|49|4521|doi:10.1007/s11164-023-05087-3
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by0p0
title: CCDC 2172842: Experimental Crystal Structure Determination

description: Related Article: Chi-Ho Lam, Wai Kit Tang, Vivian Wing-Wah Yam|2023|Inorg.Chem.|62|1942|doi:10.1021/acs.inorgchem.2c01707
description: Related Article: Chi-Ho Lam, Wai Kit Tang, Vivian Wing-Wah Yam|2022|Inorg.Chem.|62|1942|doi:10.1021/acs.inorgchem.2c01707
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by0t4
title: CCDC 2172846: Experimental Crystal Structure Determination

description: Related Article: Meng Cao, Na Li, Chunhong Tan, Zhe Yan, Lingyuan Meng, Qianxiang Xiao, Hongqing Wang, Xiao-Feng Wang|2024|Cryst.Growth Des.|24|2041|doi:10.1021/acs.cgd.3c01338
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by0v5
title: CCDC 2172847: Experimental Crystal Structure Determination

description: Related Article: Dekun Zhang, Ying-Bo Shao, Wansen Xie, Yunrong Chen, Wei Liu, Hanyang Bao, Faqian He, Xiao-Song Xue, Xiaoyu Yang|2022|ACS Catalysis|12|14609|doi:10.1021/acscatal.2c04975
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by0w6
title: CCDC 2172848: Experimental Crystal Structure Determination

description: Related Article: Dekun Zhang, Ying-Bo Shao, Wansen Xie, Yunrong Chen, Wei Liu, Hanyang Bao, Faqian He, Xiao-Song Xue, Xiaoyu Yang|2022|ACS Catalysis|12|14609|doi:10.1021/acscatal.2c04975
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by11d
title: CCDC 2172853: Experimental Crystal Structure Determination

description: Related Article: E. A. Pershina, N. P. Burlutskiy, D. I. Pavlov, A. A. Ryadun, V. P. Fedin, A. S. Potapov|2022|Russ.J.Coord.Chem.|48|601|doi:10.1134/S1070328422100049
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by12f
title: CCDC 2172854: Experimental Crystal Structure Determination

description: Related Article: E. A. Pershina, N. P. Burlutskiy, D. I. Pavlov, A. A. Ryadun, V. P. Fedin, A. S. Potapov|2022|Russ.J.Coord.Chem.|48|601|doi:10.1134/S1070328422100049
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by14h
title: CCDC 2172856: Experimental Crystal Structure Determination

description: Related Article: Zhi-Yong Jiang, Chun-Jiang Liu, Qi Niu, Xin-Yu Yan, Die Xiao, Hong-Lei Zhang, Chun-Qiu Huang, Sheng-Li Shi, Ai-Xue Zuo, Hong-Ping He|2023|J.Nat.Prod.|86|199|doi:10.1021/acs.jnatprod.2c00970
description: Related Article: Zhi-Yong Jiang|2023|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by15j
title: CCDC 2172857: Experimental Crystal Structure Determination

description: Related Article: Zhi-Yong Jiang, Chun-Jiang Liu, Qi Niu, Xin-Yu Yan, Die Xiao, Hong-Lei Zhang, Chun-Qiu Huang, Sheng-Li Shi, Ai-Xue Zuo, Hong-Ping He|2023|J.Nat.Prod.|86|199|doi:10.1021/acs.jnatprod.2c00970
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by16k
title: CCDC 2172858: Experimental Crystal Structure Determination

description: Related Article: Zhi-Yong Jiang, Chun-Jiang Liu, Qi Niu, Xin-Yu Yan, Die Xiao, Hong-Lei Zhang, Chun-Qiu Huang, Sheng-Li Shi, Ai-Xue Zuo, Hong-Ping He|2023|J.Nat.Prod.|86|199|doi:10.1021/acs.jnatprod.2c00970
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by17l
title: CCDC 2172859: Experimental Crystal Structure Determination

description: Related Article: Zhi-Yong Jiang, Chun-Jiang Liu, Qi Niu, Xin-Yu Yan, Die Xiao, Hong-Lei Zhang, Chun-Qiu Huang, Sheng-Li Shi, Ai-Xue Zuo, Hong-Ping He|2023|J.Nat.Prod.|86|199|doi:10.1021/acs.jnatprod.2c00970
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by18m
title: CCDC 2172860: Experimental Crystal Structure Determination

description: Related Article: Zhi-Yong Jiang, Chun-Jiang Liu, Qi Niu, Xin-Yu Yan, Die Xiao, Hong-Lei Zhang, Chun-Qiu Huang, Sheng-Li Shi, Ai-Xue Zuo, Hong-Ping He|2023|J.Nat.Prod.|86|199|doi:10.1021/acs.jnatprod.2c00970
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by1cq
title: CCDC 2172863: Experimental Crystal Structure Determination

description: Related Article: Ying Hu, Jiali Peng, Binjing Hu, Jixin Wang, Jing Jing, Jie Lin, Xingchen Liu, Xiaotian Qi, Jie Li|2023|Nat.Commun.|14|1454|doi:10.1038/s41467-023-37192-7
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by1kx
title: CCDC 2172869: Experimental Crystal Structure Determination

description: Related Article: Paraskevi Stamou, Antonios G. Hatzidimitriou, George Psomas|2022|J.Inorg.Biochem.|235|111923|doi:10.1016/j.jinorgbio.2022.111923
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by1ly
title: CCDC 2172870: Experimental Crystal Structure Determination

description: Related Article: Paraskevi Stamou, Antonios G. Hatzidimitriou, George Psomas|2022|J.Inorg.Biochem.|235|111923|doi:10.1016/j.jinorgbio.2022.111923
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by1mz
title: CCDC 2172871: Experimental Crystal Structure Determination

description: Related Article: Paraskevi Stamou, Antonios G. Hatzidimitriou, George Psomas|2022|J.Inorg.Biochem.|235|111923|doi:10.1016/j.jinorgbio.2022.111923
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2by1p1
title: CCDC 2172873: Experimental Crystal Structure Determination

description: Related Article: Liu Guang-Zhen,  Ya-Di Li|2022|Z.Kristallogr.-New Cryst.Struct.|237|719|doi:10.1515/ncrs-2022-0127
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.