Information card for entry 7227538

Structure parameters

• Formula: C14 H29 N7 O4 S2 Zn
• Calculated formula: C14 H29 N7 O4 S2 Zn
• SMILES: [Zn]123([N](=C(C(C)=[N]1NC(NC(C)C)=[S]3)C)N=C(NC(C)C)S2)[OH]CC.N(=O)(=O)[O-]
• 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: 8.8078 ± 0.0017 Å
• b: 15.696 ± 0.003 Å
• c: 16.873 ± 0.004 Å
• α: 82.42 ± 0.011°
• β: 88.292 ± 0.01°
• γ: 79.428 ± 0.01°
• Cell volume: 2273 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No