Information card for entry 4512624

Structure parameters

• Formula: C8 H17 B10 N O
• Calculated formula: C8 H17 B10 N O
• SMILES: O[C@@H]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]457[BH]7%12%13[BH]684[BH]917[BH]%10%11%13[BH]235%12)c1ncccc1
• 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: 21.1952 ± 0.0013 Å
• b: 6.681 ± 0.0004 Å
• c: 10.3392 ± 0.0006 Å
• α: 90°
• β: 103.813 ± 0.003°
• γ: 90°
• Cell volume: 1421.74 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No