Information card for entry 7206523

Structure parameters

• Formula: C12 H19 B10 N O
• Calculated formula: C12 H19 B10 N O
• SMILES: [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)[C@H](c1ccc2ccccc2n1)O
• Title of publication: Supramolecular architectures in o-carboranyl alcohols bearing N-aromatic rings: syntheses, crystal structures and melting points correlation
• Authors of publication: Di Salvo, Florencia; Camargo, Beatriz; García, Yolanda; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5788
• a: 7.2182 ± 0.0002 Å
• b: 19.7365 ± 0.0004 Å
• c: 11.3467 ± 0.0003 Å
• α: 90°
• β: 90.404 ± 0.001°
• γ: 90°
• Cell volume: 1616.43 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No