Information card for entry 4001455

Structure parameters

• Formula: C12 H27 B11 O3 S
• Calculated formula: C12 H27 B11 O3 S
• SMILES: OBOc1ccc(C[C]2345[C]678(C)[BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]692[BH]25%10[BH]473[BH]8%1262)cc1.S(=O)(C)C
• Title of publication: Syntheses and Electropolymerization of Carboranyl-Functionalized Pyrroles and Thiophenes
• Authors of publication: Hao, Erhong; Fabre, Bruno; Fronczek, Frank R.; Vicente, M. Graça H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 6195
• a: 19.767 ± 0.002 Å
• b: 7.6608 ± 0.001 Å
• c: 14.602 ± 0.002 Å
• α: 90°
• β: 111.66 ± 0.006°
• γ: 90°
• Cell volume: 2055.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.071
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No