Information card for entry 4510620

Structure parameters

• Common name: Anti-1a:EtOH
• Formula: C16 H28 B10 N2 O3
• Calculated formula: C16 H28 B10 N2 O3
• SMILES: O[C@@H]([C]1234[C]567([C@H](O)c8ncccc8)[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)c1ncccc1.OCC.O[C@H]([C]1234[C]567([C@@H](O)c8ncccc8)[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)c1ncccc1.OCC
• 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: 16.04 ± 0.003 Å
• b: 20.284 ± 0.004 Å
• c: 26.321 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8564 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1382
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No