Information card for entry 4331099

Structure parameters

• Formula: C13 H19 Bi N10 O9 S2
• Calculated formula: C13 H19 Bi N10 O9 S2
• SMILES: C1(=[N]2NC(=[S][Bi]34562([n]2c1cccc2C(=[N]3NC(=[S]6)NC)C)(ON(=[O]4)=O)ON(=[O]5)=O)NC)C.N(=O)(=O)[O-]
• Title of publication: A Nine-Coordinated Bismuth(III) Complex Derived from Pentadentate 2,6-Diacetylpyridine Bis(4N-methylthiosemicarbazone): Crystal Structure and Both in Vitro and in Vivo Biological Evaluation
• Authors of publication: Ming-Xue Li; Min Yang; Jing-Yang Niu; Li-Zhi Zhang; Song-Qiang Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12521 - 12526
• a: 9.111 ± 0.007 Å
• b: 13.899 ± 0.011 Å
• c: 9.708 ± 0.008 Å
• α: 90°
• β: 97.904 ± 0.014°
• γ: 90°
• Cell volume: 1217.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No