Information card for entry 4512625

Structure parameters

• Formula: C8 H17 B10 N O
• Calculated formula: C8 H17 B10 N O
• SMILES: OC(c1ncccc1)[C]1234[BH]567[CH]89%10[BH]%1126[BH]263[BH]3%12%13[BH]%14%15%16[BH]15([BH]78%14[BH]93%15[BH]%10%112%12)[BH]46%13%16
• 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: 20.1876 ± 0.0005 Å
• b: 7.0488 ± 0.0002 Å
• c: 19.8165 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2819.86 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No