Information card for entry 4508710

Structure parameters

• Common name: 2-bromo-3-hydroxypyridine
• Chemical name: 2-bromo-3-hydroxypyridine
• Formula: C5 H4 Br N O
• Calculated formula: C5 H4 Br N O
• SMILES: Brc1ncccc1O
• Title of publication: Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules
• Authors of publication: Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1278
• a: 11.5563 ± 0.0012 Å
• b: 12.7285 ± 0.0013 Å
• c: 3.8875 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 571.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0207
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No