Information card for entry 7212830

Structure parameters

• Formula: C9 H19 B10 N O
• Calculated formula: C9 H19 B10 N O
• SMILES: [C]1234([C]567(C)[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)C(c1ccncc1)O
• 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: 13.8781 ± 0.0006 Å
• b: 14.4748 ± 0.0004 Å
• c: 14.8852 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No