cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1q80zz
title: CCDC 1586641: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8101
title: CCDC 1586642: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8112
title: CCDC 1586643: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8123
title: CCDC 1586644: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8134
title: CCDC 1586645: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8145
title: CCDC 1586646: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8156
title: CCDC 1586647: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8167
title: CCDC 1586648: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8178
title: CCDC 1586649: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8189
title: CCDC 1586650: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q819b
title: CCDC 1586651: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81bc
title: CCDC 1586652: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81cd
title: CCDC 1586653: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81df
title: CCDC 1586654: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81fg
title: CCDC 1586655: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81gh
title: CCDC 1586656: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81hj
title: CCDC 1586657: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81jk
title: CCDC 1586658: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81kl
title: CCDC 1586659: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81lm
title: CCDC 1586660: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81mn
title: CCDC 1586661: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81np
title: CCDC 1586662: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81pq
title: CCDC 1586663: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81qr
title: CCDC 1586664: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81rs
title: CCDC 1586665: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81st
title: CCDC 1586666: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q81tv
title: CCDC 1586667: Experimental Crystal Structure Determination

description: Related Article: Ngiap-Kie Lim,  Patrick Weiss,  Beryl X. Li,  Christina H. McCulley,  Stephanie R. Hare,  Bronwyn L. Bensema,  Teresa A. Palazzo,  Dean J. Tantillo,  Haiming Zhang,  and Francis Gosselin|2017|Org.Lett.|19|6212|doi:10.1021/acs.orglett.7b03141
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.cc1q8279
title: CCDC 1586680: Experimental Crystal Structure Determination

description: Related Article: Runze Mao, Adrian Frey, Jonathan Balon, Xile Hu|2018|Nat. Catal.|1|120|doi:10.1038/s41929-017-0023-z
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.cc1q82ln
title: CCDC 1586691: Experimental Crystal Structure Determination

description: Related Article: Danyu Xia, Liyun Wang, Xiaoqing Lv, Jianbin Chao, Xuehong Wei, Pi Wang|2018|Macromolecules|51|2716|doi:10.1021/acs.macromol.8b00354
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.cc1q82gj
title: CCDC 1586687: Experimental Crystal Structure Determination

description: Related Article: Andrea I. d’Aquino,  Zachary S. Kean,  and Chad A. Mirkin|2017|Chem.Mater.|29|10284|doi:10.1021/acs.chemmater.7b03638
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.cc1q82hk
title: CCDC 1586688: Experimental Crystal Structure Determination

description: Related Article: Andrea I. d’Aquino,  Zachary S. Kean,  and Chad A. Mirkin|2017|Chem.Mater.|29|10284|doi:10.1021/acs.chemmater.7b03638
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.cc1q82wy
title: CCDC 1586700: Experimental Crystal Structure Determination

description: Related Article: Feng Su, Cheng-Yong Zhou, Chun Han, Lin-Tao Wu, Xi Wu, Long Sun, Jing Su, Si-Si Feng, Li-Ping Lu, Miao-Li Zhu|2018|CrystEngComm|20|1818|doi:10.1039/C8CE00058A
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.cc1q82xz
title: CCDC 1586701: Experimental Crystal Structure Determination

description: Related Article: Feng Su, Cheng-Yong Zhou, Chun Han, Lin-Tao Wu, Xi Wu, Long Sun, Jing Su, Si-Si Feng, Li-Ping Lu, Miao-Li Zhu|2018|CrystEngComm|20|1818|doi:10.1039/C8CE00058A
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.