Information card for entry 7001571

Structure parameters

• Formula: C13 H11 Bi Br3 S2
• Calculated formula: C13 H11 Bi Br3 S2
• 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: 6.8667 ± 0.0011 Å
• b: 9.6144 ± 0.0015 Å
• c: 13.465 ± 0.002 Å
• α: 78.886 ± 0.003°
• β: 89.642 ± 0.003°
• γ: 71.235 ± 0.003°
• Cell volume: 824.4 ± 0.2 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: 0.0715
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No