Information card for entry 4311802

Structure parameters

• Formula: C19 H21 N7 Ni O S2
• Calculated formula: C19 H21 N7 Ni O S2
• SMILES: C1(=N[N]2=C(C(c3ccccc3)=[N]3[Ni]2(S1)SC(=N3)N)c1ccccc1)N.C(=O)N(C)C
• Title of publication: Versatile Chelating Behavior of Benzil Bis(thiosemicarbazone) in Zinc, Cadmium, and Nickel Complexes
• Authors of publication: Elena López-Torres; M Antonia Mendiola; César J. Pastor; Beatriz Souto Pérez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5222 - 5230
• a: 10.2602 ± 0.0004 Å
• b: 10.5285 ± 0.0005 Å
• c: 11.2091 ± 0.0005 Å
• α: 98.07 ± 0.003°
• β: 108.113 ± 0.003°
• γ: 105.883 ± 0.003°
• Cell volume: 1072.72 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No