Information card for entry 1512802

Structure parameters

• Formula: C28 H24 N6 Ni S2
• Calculated formula: C28 H24 N6 Ni S2
• SMILES: [Ni]12(SC(=N[N]1=Cc1ccccc1)Nc1ccccc1)SC(=N[N]2=Cc1ccccc1)Nc1ccccc1
• 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: 9.4471 ± 0.0005 Å
• b: 10.7504 ± 0.0006 Å
• c: 12.636 ± 0.0006 Å
• α: 84.357 ± 0.002°
• β: 75.071 ± 0.002°
• γ: 84.48 ± 0.002°
• Cell volume: 1230.63 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No