cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc226tlq
title: CCDC 1913183: Experimental Crystal Structure Determination

description: Related Article: Jinzeng Wang, Yan Suffren, Carole Daiguebonne, Kevin Bernot, Guillaume Calvez, Stéphane Freslon, Olivier Guillou|2021|CrystEngComm|23|100|doi:10.1039/D0CE00947D
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.cc226rpr
title: CCDC 1913124: Experimental Crystal Structure Determination

description: Related Article: Jinzeng Wang, Yan Suffren, Carole Daiguebonne, Kevin Bernot, Guillaume Calvez, Stéphane Freslon, Olivier Guillou|2021|CrystEngComm|23|100|doi:10.1039/D0CE00947D
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.cc226s36
title: CCDC 1913137: Experimental Crystal Structure Determination

description: Related Article: Jinzeng Wang, Yan Suffren, Carole Daiguebonne, Kevin Bernot, Guillaume Calvez, Stéphane Freslon, Olivier Guillou|2021|CrystEngComm|23|100|doi:10.1039/D0CE00947D
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.cc226s8c
title: CCDC 1913142: Experimental Crystal Structure Determination

description: Related Article: Jinzeng Wang, Yan Suffren, Carole Daiguebonne, Kevin Bernot, Guillaume Calvez, Stéphane Freslon, Olivier Guillou|2021|CrystEngComm|23|100|doi:10.1039/D0CE00947D
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.cc226scg
title: CCDC 1913145: Experimental Crystal Structure Determination

description: Related Article: Jinzeng Wang, Yan Suffren, Carole Daiguebonne, Kevin Bernot, Guillaume Calvez, Stéphane Freslon, Olivier Guillou|2021|CrystEngComm|23|100|doi:10.1039/D0CE00947D
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.cc267wfs
title: CCDC 2033365: Experimental Crystal Structure Determination

description: Related Article: Folkert de Vries, Raquel Travieso-Puente, Peter Roewen, Edwin Otten|2020|Organometallics|40|63|doi:10.1021/acs.organomet.0c00720
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.cc267wgt
title: CCDC 2033366: Experimental Crystal Structure Determination

description: Related Article: Folkert de Vries, Raquel Travieso-Puente, Peter Roewen, Edwin Otten|2020|Organometallics|40|63|doi:10.1021/acs.organomet.0c00720
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.cc24ps9y
title: CCDC 1987140: Experimental Crystal Structure Determination

description: Related Article: Mariama Djaló, Andreia E. S. Cunha, João P. Luís, Sílvia Quaresma, Auguste Fernandes, Vânia André, M. Teresa Duarte|2021|Cryst.Growth Des.|21|995|doi:10.1021/acs.cgd.0c01346
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.cc269bsn
title: CCDC 2034771: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc269btp
title: CCDC 2034772: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc269bvq
title: CCDC 2034773: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc269bwr
title: CCDC 2034774: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc269bxs
title: CCDC 2034775: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc269byt
title: CCDC 2034776: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc26981v
title: CCDC 2034686: Experimental Crystal Structure Determination

description: Related Article: Jesus Daniel Loya, Selena J. Li, Daniel K. Unruh, Kristin M. Hutchins|2022|Cryst.Growth Des.|22|285|doi:10.1021/acs.cgd.1c00929
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.cc269bzv
title: CCDC 2034777: Experimental Crystal Structure Determination

description: Related Article:  Jr. Javier Fajardo, Josef Schwan, Wesley W. Kramer, Michael K. Takase, Jay R. Winkler, Harry B. Gray|2021|Inorg.Chem.|60|3481|doi:10.1021/acs.inorgchem.0c02912
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.cc26982w
title: CCDC 2034687: Experimental Crystal Structure Determination

description: Related Article: Jesus Daniel Loya, Selena J. Li, Daniel K. Unruh, Kristin M. Hutchins|2022|Cryst.Growth Des.|22|285|doi:10.1021/acs.cgd.1c00929
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.cc26983x
title: CCDC 2034688: Experimental Crystal Structure Determination

description: Related Article: Jesus Daniel Loya, Selena J. Li, Daniel K. Unruh, Kristin M. Hutchins|2022|Cryst.Growth Des.|22|285|doi:10.1021/acs.cgd.1c00929
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.cc26984y
title: CCDC 2034689: Experimental Crystal Structure Determination

description: Related Article: Jesus Daniel Loya, Selena J. Li, Daniel K. Unruh, Kristin M. Hutchins|2022|Cryst.Growth Des.|22|285|doi:10.1021/acs.cgd.1c00929
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.cc26985z
title: CCDC 2034690: Experimental Crystal Structure Determination

description: Related Article: Jesus Daniel Loya, Selena J. Li, Daniel K. Unruh, Kristin M. Hutchins|2022|Cryst.Growth Des.|22|285|doi:10.1021/acs.cgd.1c00929
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.cc269dkh
title: CCDC 2034826: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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.cc24sqsg
title: CCDC 1989976: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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.cc269dlj
title: CCDC 2034827: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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.cc24sqqd
title: CCDC 1989974: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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.cc24sqrf
title: CCDC 1989975: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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.cc269jqs
title: CCDC 2034955: Experimental Crystal Structure Determination

description: Related Article: Thibault Tannoux, Nicolas Casaretto, Sophie Bourcier, Vincent Gandon, Audrey Auffrant|2021|J.Org.Chem.|86|3017|doi:10.1021/acs.joc.0c02371
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: 10.17876/plate/dr.3/plates/111_65921
title: Digital object identifier (DOI) for the plate 65921 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65922
title: Digital object identifier (DOI) for the plate 65922 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65923
title: Digital object identifier (DOI) for the plate 65923 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65924
title: Digital object identifier (DOI) for the plate 65924 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65925
title: Digital object identifier (DOI) for the plate 65925 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65926
title: Digital object identifier (DOI) for the plate 65926 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65927
title: Digital object identifier (DOI) for the plate 65927 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65928
title: Digital object identifier (DOI) for the plate 65928 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65929
title: Digital object identifier (DOI) for the plate 65929 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65930
title: Digital object identifier (DOI) for the plate 65930 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65931
title: Digital object identifier (DOI) for the plate 65931 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65932
title: Digital object identifier (DOI) for the plate 65932 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65933
title: Digital object identifier (DOI) for the plate 65933 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65934
title: Digital object identifier (DOI) for the plate 65934 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65935
title: Digital object identifier (DOI) for the plate 65935 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65936
title: Digital object identifier (DOI) for the plate 65936 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65937
title: Digital object identifier (DOI) for the plate 65937 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65938
title: Digital object identifier (DOI) for the plate 65938 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65939
title: Digital object identifier (DOI) for the plate 65939 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65940
title: Digital object identifier (DOI) for the plate 65940 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65941
title: Digital object identifier (DOI) for the plate 65941 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65942
title: Digital object identifier (DOI) for the plate 65942 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65943
title: Digital object identifier (DOI) for the plate 65943 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65944
title: Digital object identifier (DOI) for the plate 65944 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65945
title: Digital object identifier (DOI) for the plate 65945 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65946
title: Digital object identifier (DOI) for the plate 65946 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65947
title: Digital object identifier (DOI) for the plate 65947 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65948
title: Digital object identifier (DOI) for the plate 65948 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65949
title: Digital object identifier (DOI) for the plate 65949 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65950
title: Digital object identifier (DOI) for the plate 65950 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65951
title: Digital object identifier (DOI) for the plate 65951 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65952
title: Digital object identifier (DOI) for the plate 65952 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65953
title: Digital object identifier (DOI) for the plate 65953 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65954
title: Digital object identifier (DOI) for the plate 65954 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65955
title: Digital object identifier (DOI) for the plate 65955 in archive 111 from the APPLAUSE DR3
DOI: 10.4121/f30869d9-1300-4dae-aed8-da8992da6976
title: Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"

description: This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.
DOI: 10.4121/f30869d9-1300-4dae-aed8-da8992da6976.v1
title: Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"

description: This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.
DOI: 10.17876/plate/dr.3/plates/111_65956
title: Digital object identifier (DOI) for the plate 65956 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65957
title: Digital object identifier (DOI) for the plate 65957 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65958
title: Digital object identifier (DOI) for the plate 65958 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65959
title: Digital object identifier (DOI) for the plate 65959 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65960
title: Digital object identifier (DOI) for the plate 65960 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65961
title: Digital object identifier (DOI) for the plate 65961 in archive 111 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/plates/111_65962
title: Digital object identifier (DOI) for the plate 65962 in archive 111 from the APPLAUSE DR3