Information card for entry 1512801

Structure parameters

• Formula: C18 H20 N6 Ni S2
• Calculated formula: C18 H20 N6 Ni S2
• SMILES: [Ni]12(SC(=N[N]1=Cc1ccccc1)NC)SC(=N[N]2=Cc1ccccc1)NC
• Title of publication: Metal derivatives of N1-substituted thiosemicarbazones: Synthesis, structures and spectroscopy of nickel(II) and cobalt(III) complexes
• Authors of publication: Tarlok S. Lobana; Poonam Kumari; Geeta Hundal; Ray J. Butcher; A. Castineiras; Takashiro Akitsu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 605 - 615
• a: 19.749 ± 0.005 Å
• b: 7.474 ± 0.004 Å
• c: 14.628 ± 0.005 Å
• α: 90°
• β: 109.48 ± 0.005°
• γ: 90°
• Cell volume: 2035.6 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No