Information card for entry 7001577

Structure parameters

• Formula: C44 H34 Bi2 Br6 S4
• Calculated formula: C44 H34 Bi2 Br6 S4
• SMILES: c1cc2c3c(c(cc2c2ccc(SC)cc2)c2ccc(cc2)SC)ccc2c3c1c(cc2c1ccc(SC)cc1)c1ccc(SC)cc1.[Bi](Br)(Br)Br.Br[Bi](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: 15.0644 ± 0.0008 Å
• b: 14.6368 ± 0.0007 Å
• c: 10.8604 ± 0.0006 Å
• α: 90°
• β: 108.521 ± 0.001°
• γ: 90°
• Cell volume: 2270.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No