Information card for entry 7227537

Structure parameters

• Formula: C12 H22 Cu N6 S2
• Calculated formula: C12 H22 Cu N6 S2
• SMILES: [Cu]123[N](=C(C(C)=[N]1N=C(NC(C)C)S3)C)N=C(NC(C)C)S2
• 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: 9.8527 ± 0.0003 Å
• b: 14.1937 ± 0.0004 Å
• c: 15.1185 ± 0.0004 Å
• α: 113.748 ± 0.001°
• β: 103.82 ± 0.001°
• γ: 97.895 ± 0.001°
• Cell volume: 1813.18 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No