Information card for entry 4510618

Structure parameters

• Common name: syn-1a.2MeOH
• Formula: C16 H30 B10 N2 O4
• Calculated formula: C16 H30 B10 N2 O4
• SMILES: [C@@H](c1ccccn1)([C]1234[C]567([C@H](c8ccccn8)O)[BH]892[BH]2%104[BH]4%111[BH]135[BH]357[BH]7%12%13[BH]683[BH]927[BH]%10%11%13[BH]415%12)O.CO.CO
• Title of publication: Synthesis and Crystallographic Studies of Disubstituted Carboranyl Alcohol Derivatives: Prevailing Chiral Recognition?
• Authors of publication: Di Salvo, Florencia; Paterakis, Christos; Tsang, Min Ying; García, Yolanda; Viñas, Clara; Teixidor, Francesc; Giner Planas, José; Light, Mark E.; Hursthouse, Michael B.; Choquesillo-Lazarte, Duane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1473
• a: 10.6829 ± 0.0014 Å
• b: 20.759 ± 0.003 Å
• c: 10.5063 ± 0.0015 Å
• α: 90°
• β: 95.807 ± 0.012°
• γ: 90°
• Cell volume: 2318 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No