Information card for entry 7001575

Structure parameters

• Formula: C54 H48 Bi4 Br12 S6
• Calculated formula: C54 H48 Bi4 Br12 S6
• SMILES: [Bi]([Br-])(Br)(Br)Br.[Bi](Br)([S](c1ccc(c2cc(cc(c3ccc(cc3)SC)c2)c2ccc(SC)cc2)cc1)C)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: 9.24 ± 0.0003 Å
• b: 14.2253 ± 0.0005 Å
• c: 14.7725 ± 0.0005 Å
• α: 107.547 ± 0.003°
• β: 107.506 ± 0.003°
• γ: 98.818 ± 0.003°
• Cell volume: 1700.88 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No