Information card for entry 1512466

Structure parameters

• Formula: C14 H14 N4 Ni O S
• Calculated formula: C14 H14 N4 Ni O S
• SMILES: [Ni]12(Oc3c(C(=[N]2N=C(S1)N)C)cccc3)[n]1ccccc1
• 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: 8.0988 ± 0.0003 Å
• b: 7.197 ± 0.0002 Å
• c: 25.3321 ± 0.0008 Å
• α: 90°
• β: 93.636 ± 0.002°
• γ: 90°
• Cell volume: 1473.56 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No