Information card for entry 7150956

Structure parameters

• Formula: C12 H6 Br3 O P S3
• Calculated formula: C12 H6 Br3 O P S3
• SMILES: c1(ccc(s1)Br)P(=O)(c1ccc(s1)Br)c1ccc(s1)Br
• Title of publication: 3D-conjugated systems based on oligothiophenes and phosphorus nodes
• Authors of publication: Leriche, Philippe; Aillerie, David; Roquet, Sophie; Allain, Magali; Cravino, Antonio; Frère, Pierre; Roncali, Jean
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3202 - 3207
• a: 9.8214 ± 0.0009 Å
• b: 9.4798 ± 0.0008 Å
• c: 18.488 ± 0.002 Å
• α: 90°
• β: 102.87 ± 0.01°
• γ: 90°
• Cell volume: 1678.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No