Information card for entry 7029944

Structure parameters

• Formula: C13 H13 Bi N8 O9 S
• Calculated formula: C13 H13 Bi N8 O9 S
• SMILES: [Bi]1234([S]=C(Nc5ncccc5)N[N]1=C(C)c1[n]2cccc1)([O]=N(=O)O3)(ON(=O)=O)[O]=N(=O)[O]4
• Title of publication: One dodecahedral bismuth(III) complex derived from 2-acetylpyridine N(4)-pyridylthiosemicarbazone: synthesis, crystal structure and biological evaluation.
• Authors of publication: Li, Mingxue; Lu, Yanli; Yang, Min; Li, Yanke; Zhang, Lizhi; Xie, Songqiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12882 - 12887
• a: 9.6213 ± 0.0013 Å
• b: 13.3205 ± 0.0017 Å
• c: 15.933 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2042 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No