Information card for entry 4512629

Structure parameters

• Formula: C8 H17 B10 N O
• Calculated formula: C8 H17 B10 N O
• SMILES: O[C@@H](c1ncccc1)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%15%16[BH]%17%18%11[BH]%111([BH]2%14%17[BH]35%15[BH]7%10%13%16)[BH]8%12%18[BH]469%11
• Title of publication: Is Molecular Chirality Connected to Supramolecular Chirality? The Particular Case of Chiral 2-Pyridyl Alcohols
• Authors of publication: Tsang, Min Ying; Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Choquesillo-Lazarte, Duane; Vanthuyne, Nicolas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 935
• a: 6.9604 ± 0.0006 Å
• b: 8.9624 ± 0.0008 Å
• c: 21.6124 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No