cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2m5sm7
title: CCDC 2418639: Experimental Crystal Structure Determination

description: Related Article: Kaixuan Wang, Zengcheng Yu, Zheng Tan, Shiya Li, Xiaohua Liu, Maoping Pu, Xiaoming Feng|2025|Org.Lett.|27|3409|doi:10.1021/acs.orglett.5c00825
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.cc2m5vxl
title: CSD 2418710: Experimental Crystal Structure Determination

description: Related Article: Yun-Qing Shi, Xiao-Ping Ma, Le-Wei Chen, Jun-Kun Yi, Menghu Zhou, Ya-Dong Gu, Qing-Song Yang, Jian-Qi Li, Huai-Xin Yang, Bin-Bin Ruan, Zhi-An Ren|2025|J.Am.Chem.Soc.|147|22453|doi:10.1021/jacs.5c01401
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.cc2m5sqb
title: CCDC 2418642: Experimental Crystal Structure Determination

description: Related Article: Thirunavukkarasu Thangavel, Nour-el-Islam Belmouri, Catherine Charles, Ahmad Hobballah, Longhe Li, Carlos J. Gómez-García, Sébastien Pillet, Kamel Boukheddaden, Smail Triki|2025|Cryst.Growth Des.|25|2674|doi:10.1021/acs.cgd.5c00158
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.cc2m5svg
title: CCDC 2418646: Experimental Crystal Structure Determination

description: Related Article: Thirunavukkarasu Thangavel, Nour-el-Islam Belmouri, Catherine Charles, Ahmad Hobballah, Longhe Li, Carlos J. Gómez-García, Sébastien Pillet, Kamel Boukheddaden, Smail Triki|2025|Cryst.Growth Des.|25|2674|doi:10.1021/acs.cgd.5c00158
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.cc2kqvbh
title: CCDC 2375447: Experimental Crystal Structure Determination

description: Related Article: Xian-Kai Wan, Nian-Ling Li, Jianyu Wei, Xiao-Yun Ran, Jing Li, Li Shen, Fawang Zhang, Qi Dai, Wei Wang, Kun Li|2025|Angew.Chem.,Int.Ed.|64|e202503036|doi:10.1002/anie.202503036
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.cc2m5tg3
title: CCDC 2418665: Experimental Crystal Structure Determination

description: Related Article: Audrey Gilbert, Julian Zuber, Thorsten Bach|2025|J.Org.Chem.|90|4099|doi:10.1021/acs.joc.5c00171
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.cc2m5th4
title: CCDC 2418666: Experimental Crystal Structure Determination

description: Related Article: Audrey Gilbert, Julian Zuber, Thorsten Bach|2025|J.Org.Chem.|90|4099|doi:10.1021/acs.joc.5c00171
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.cc2m5tqc
title: CCDC 2418673: Experimental Crystal Structure Determination

description: Related Article: Yachika Teji, Kashima Soni, Tarlok S. Lobana, Ray J. Butcher|2025|Inorg.Chim.Acta|587|122798|doi:10.1016/j.ica.2025.122798
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.cc2m5tyl
title: CCDC 2418680: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5tzm
title: CCDC 2418681: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5v0p
title: CCDC 2418682: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5v1q
title: CCDC 2418683: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5v2r
title: CCDC 2418684: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5v3s
title: CCDC 2418685: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5v4t
title: CCDC 2418686: Experimental Crystal Structure Determination

description: Related Article: Jianhua Han, Han Xu, Anirudh Sharma, Jesika Asatryan, Florian Rauch, Alexandra Friedrich, Johannes Krebs, Lukas Swoboda, Julia Schuster, Sudhakar Pagidi, Neena K. Kalluvettukuzhy, Maryam Alqurashi, Pakkirisamy Thilagar, Nils Schopper, Ivo Krummenacher, Vladimir Stepanenko, Maik Finze, Holger Braunschweig, Jaime Martín, Frank Würthner, Derya Baran, Todd B. Marder|2025|J.Am.Chem.Soc.|147|28694|doi:10.1021/jacs.5c02308
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.cc2m5vth
title: CCDC 2418707: Experimental Crystal Structure Determination

description: Related Article: Yu-Meng Ye, Hong-Wen Chen, Huanchao Gu, Bo Qiao, Zhi Li|2025|Org.Lett.|27|4450|doi:10.1021/acs.orglett.5c00841
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.cc2m5w2s
title: CCDC 2418715: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5w3t
title: CCDC 2418716: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5w4v
title: CCDC 2418717: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5w5w
title: CCDC 2418718: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5w7y
title: CCDC 2418720: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5w90
title: CCDC 2418722: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5wb1
title: CCDC 2418723: Experimental Crystal Structure Determination

description: Related Article: Nilave Chakraborty, Tu Anh Ngo, Alexis Dominguez Montero, Thilanka Liyanage, Gregory T. McCandless, Julia Y. Chan, Tho D. Nguyen, Luisa Whittaker-Brooks|2025|J.Am.Chem.Soc.|147|29431|doi:10.1021/jacs.5c09713
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.cc2m5wmb
title: CCDC 2418732: Experimental Crystal Structure Determination

description: Related Article: Michael Bielecki, Molhm Nassir, Hayden A. Sharma, Nathanyal J. Truax, Nicholas Raheja, Ty M. Thompson, Tamara El-Hayek Ewing, Bruno Melillo, Benjamin F. Cravatt, Phil S. Baran|2025|J.Am.Chem.Soc.|147|22209|doi:10.1021/jacs.5c07227
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.cc2m5wwl
title: CCDC 2418740: Experimental Crystal Structure Determination

description: Related Article: Ruibin Wang, Seung Hyun Lee, Xinlan Huang, Hyoju Choi, Dongwook Kim, Mu-Hyun Baik, Sehoon Park|2025|ACS Catalysis|15|16005|doi:10.1021/acscatal.5c04997
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.cc2m5wxm
title: CCDC 2418741: Experimental Crystal Structure Determination

description: Related Article: Wanpeng Li, Xiaogang Peng, Xianggao Meng, Hengyi Yu, Hanli Ruan|2025|Phytochemistry|238|114562|doi:10.1016/j.phytochem.2025.114562
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.cc2m5wyn
title: CCDC 2418742: Experimental Crystal Structure Determination

description: Related Article: Wanpeng Li, Xiaogang Peng, Xianggao Meng, Hengyi Yu, Hanli Ruan|2025|Phytochemistry|238|114562|doi:10.1016/j.phytochem.2025.114562
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.cc2m5wzp
title: CCDC 2418743: Experimental Crystal Structure Determination

description: Related Article: Wanpeng Li, Xiaogang Peng, Xianggao Meng, Hengyi Yu, Hanli Ruan|2025|Phytochemistry|238|114562|doi:10.1016/j.phytochem.2025.114562
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.cc2m5x0r
title: CCDC 2418744: Experimental Crystal Structure Determination

description: Related Article: Wanpeng Li, Xiaogang Peng, Xianggao Meng, Hengyi Yu, Hanli Ruan|2025|Phytochemistry|238|114562|doi:10.1016/j.phytochem.2025.114562
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.cc2m5x1s
title: CCDC 2418745: Experimental Crystal Structure Determination

description: Related Article: Wanpeng Li, Xiaogang Peng, Xianggao Meng, Hengyi Yu, Hanli Ruan|2025|Phytochemistry|238|114562|doi:10.1016/j.phytochem.2025.114562
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.cc2m5x2t
title: CCDC 2418746: Experimental Crystal Structure Determination

description: Related Article: Yan Wang, Yi-Ge Li, Miao-Miao Wang, Li-Xin Li, Xuenian Chen, Yan-Na Ma|2025|ACS Catalysis|15|7646|doi:10.1021/acscatal.5c01516
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.cc2m5x4w
title: CCDC 2418748: Experimental Crystal Structure Determination

description: Related Article: Bai-Hui Zhang, Lu Gan, Yu-Wei Wu, Wen-Xian Li, Dean Guo, Wei Li|2025|Org.Lett.|27|2504|doi:10.1021/acs.orglett.5c00574
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.cc2m5x6y
title: CCDC 2418750: Experimental Crystal Structure Determination

description: Related Article: Bai-Hui Zhang, Lu Gan, Yu-Wei Wu, Wen-Xian Li, Dean Guo, Wei Li|2025|Org.Lett.|27|2504|doi:10.1021/acs.orglett.5c00574
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.