Information card for entry 1512805

Structure parameters

• Formula: C25 H20 N4 Ni O S
• Calculated formula: C25 H20 N4 Ni O S
• SMILES: [Ni]12([N](N=C(S1)Nc1ccccc1)=Cc1c(O2)cccc1)[n]1ccccc1c1ccccc1
• 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: 21.1581 ± 0.0004 Å
• b: 6.06815 ± 0.00013 Å
• c: 16.8447 ± 0.0003 Å
• α: 90°
• β: 90.8295 ± 0.0017°
• γ: 90°
• Cell volume: 2162.47 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No