Information card for entry 4307163

Structure parameters

• Formula: C104 H96 Bi4 Br12 N8 O8 S12 Zn
• Calculated formula: C104 H96 Bi4 Br12 N8 O8 S12 Zn
• SMILES: c12=C(c3ccc4=C(c5ccc6n5[Zn]5(n2c(=C(c2ccc(=C6c6cc(SC)c(SC)c(SC)c6)[n]52)c2cc(SC)c(SC)c(SC)c2)cc1)[n]34)c1cc(SC)c(SC)c(SC)c1)c1cc(SC)c(SC)c(SC)c1.N(=O)(=O)c1ccccc1.N(=O)(=O)c1ccccc1.[Bi](Br)(Br)Br.[Bi](Br)(Br)Br.c1ccccc1.c1ccccc1.N(=O)(=O)c1ccccc1.N(=O)(=O)c1ccccc1.[Bi](Br)(Br)Br.[Bi](Br)(Br)Br.c1ccccc1.c1ccccc1
• Title of publication: Multiple Bismuth(III)-Thioether Secondary Interactions Integrate Metalloporphyrin Ligands into Functional Networks
• Authors of publication: Kunhao Li; Guo Huang; Zhengtao Xu; Mingliang Zhang; Matthias Zeller; Allen D. Hunter; Stephen Sin-Yin Chui; Chi-Ming Che; Wai-Yeung Wong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4844 - 4849
• a: 13.894 ± 0.002 Å
• b: 27.684 ± 0.005 Å
• c: 16.744 ± 0.003 Å
• α: 90°
• β: 106.879 ± 0.003°
• γ: 90°
• Cell volume: 6163 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No