Information card for entry 1548698

Structure parameters

• Formula: C5 H16 B10 O2
• Calculated formula: C5 H16 B10 O2
• SMILES: O([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)CC(=O)C
• 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: 6.955 ± 0.0009 Å
• b: 10.8072 ± 0.0014 Å
• c: 16.754 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No