Information card for entry 1512464

Structure parameters

• Formula: C27 H24 N3 Ni O P S
• Calculated formula: C27 H24 N3 Ni O P S
• SMILES: [Ni]12(Oc3c(cccc3)C(=[N]2N=C(S1)N)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Nickel complexes of some thiosemicarbazones: Synthesis, structure, catalytic properties and cytotoxicity studies
• Authors of publication: Sayanti Dattaa; Dipravath Kumar Setha; Sudeshna Gangopadhyayb; Parimal Karmakarb; Samaresh Bhattacharya
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 118 - 130
• a: 12.5549 ± 0.0003 Å
• b: 9.6704 ± 0.0002 Å
• c: 20.8482 ± 0.0005 Å
• α: 90°
• β: 100.466 ± 0.001°
• γ: 90°
• Cell volume: 2489.09 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No