Information card for entry 7200860

Structure parameters

• Formula: C8 H6 Br2 O3 S
• Calculated formula: C8 H6 Br2 O3 S
• SMILES: Brc1sc(Br)c2O[C@H]3[C@@H](Oc12)COC3
• Title of publication: Towards crystal engineering of solid-state polymerization in dibromothiophenes
• Authors of publication: Lepeltier, Marc; Hiltz, Jonathan; Lockwood, Tobias; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 29
• Pages of publication: 5167
• a: 7.3511 ± 0.0002 Å
• b: 12.1366 ± 0.0004 Å
• c: 21.9075 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1954.53 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No