Information card for entry 1548696

Structure parameters

• Formula: C12 H20 B10
• Calculated formula: C12 H20 B10
• SMILES: [C]12345[C]678(C(C=C1C)c1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles.
• Authors of publication: Chan, Tek Long; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2284 - 2289
• a: 10.039 ± 0.003 Å
• b: 14.627 ± 0.004 Å
• c: 11.432 ± 0.003 Å
• α: 90°
• β: 96.919 ± 0.005°
• γ: 90°
• Cell volume: 1666.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No