Information card for entry 4512626

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]891[BH]1%102[CH]2%11%12[BH]%13%14%15[BH]58([BH]912%13)[BH]17%15[BH]236[BH]4%10%11[BH]%12%1412
• 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: 10.3264 ± 0.0005 Å
• b: 6.7084 ± 0.0003 Å
• c: 10.3786 ± 0.0005 Å
• α: 90°
• β: 104.834 ± 0.0011°
• γ: 90°
• Cell volume: 695 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0354
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No