Information card for entry 7206527

Structure parameters

• Common name: CQMec020
• Formula: C13 H21 B10 N O
• Calculated formula: C13 H21 B10 N O
• SMILES: OC([C]1234[C]567(C)[BH]891[BH]1%102[BH]2%114[BH]435[BH]357[BH]768[BH]691[BH]1%10%11[BH]243[BH]5761)c1ccnc2ccccc12
• 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: 10.4622 ± 0.0002 Å
• b: 10.4196 ± 0.0003 Å
• c: 30.6975 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3346.39 ± 0.15 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: 0.1111
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No