Information card for entry 1512465

Structure parameters

• Formula: C26 H22 N8 Ni2 O2 S2
• Calculated formula: C26 H22 N8 Ni2 O2 S2
• SMILES: [Ni]12(Oc3c(cccc3)C=[N]2N=C(S1)N)[n]1ccc(cc1)c1cc[n]([Ni]23[N](N=C(S2)N)=Cc2c(O3)cccc2)cc1
• 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: 29.4973 ± 0.0005 Å
• b: 29.4973 ± 0.0005 Å
• c: 8.4812 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6390.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No