Information card for entry 7227536

Structure parameters

• Formula: C15 H29 Cu N7 O S2
• Calculated formula: C15 H29 Cu N7 O S2
• SMILES: [Cu]123[N](=C(C(C)=[N]1N=C(NC(C)C)S2)C)N=C(NC(C)C)S3.C(=O)N(C)C
• Title of publication: Structural diversity and supramolecular architectures of Zn(ii), Cu(ii) and Ni(ii) complexes by selective control of the degree of deprotonation of diacetyl bis(4-isopropyl-3-thiosemicarbazone)
• Authors of publication: González-García, Cristina; Mendiola, M. Antonia; Perles, Josefina; López-Torres, Elena
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1035
• a: 9.0012 ± 0.0004 Å
• b: 11.2753 ± 0.0004 Å
• c: 12.1281 ± 0.0005 Å
• α: 94.572 ± 0.002°
• β: 105.603 ± 0.002°
• γ: 112.913 ± 0.002°
• Cell volume: 1068.14 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No