Information card for entry 7212827

Structure parameters

• Formula: C13 H20 B10 O2
• Calculated formula: C13 H20 B10 O2
• SMILES: OC([C]1234[C]567(c8ccccc8)[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)c1occc1
• Title of publication: Crystal engineering of o-carboranyl alcohols: syntheses, crystal structures and thermal properties
• Authors of publication: Terrasson, Vincent; García, Yolanda; Farràs, Pau; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Prim, Damien; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4109
• a: 20.786 ± 0.0002 Å
• b: 20.786 ± 0.0002 Å
• c: 32.3848 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13992.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.3113
• Weighted residual factors for all reflections included in the refinement: 0.3408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No