Information card for entry 7001570

Structure parameters

• Formula: C40 H32 Bi2 Br6 S4
• Calculated formula: C40 H32 Bi2 Br6 S4
• SMILES: c12ccccc1c(c1ccccc1c2C#Cc1cc(SC)c(SC)cc1)C#Cc1cc(SC)c(SC)cc1.[Bi](Br)(Br)Br.c1ccccc1.[Bi](Br)(Br)Br
• Title of publication: Structural regularity and diversity in hybrids of aromatic thioethers and BiBr3: from discrete complexes to layers and 3D nets
• Authors of publication: Huang, Guo; Sun, Yan-Qiong; Xu, Zhengtao; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5083 - 5093
• a: 6.8569 ± 0.0014 Å
• b: 12.554 ± 0.003 Å
• c: 12.809 ± 0.003 Å
• α: 96.291 ± 0.003°
• β: 96.383 ± 0.003°
• γ: 100.368 ± 0.003°
• Cell volume: 1068.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No