Information card for entry 2225365

Structure parameters

• Chemical name: 2-Amino-5-bromopyridine‒benzoic acid (1/1)
• Formula: C12 H11 Br N2 O2
• Calculated formula: C12 H11 Br N2 O2
• SMILES: Brc1ccc(nc1)N.OC(=O)c1ccccc1
• Title of publication: 2-Amino-5-bromopyridine‒benzoic acid (1/1)
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o663
• a: 18.5614 ± 0.0016 Å
• b: 5.1769 ± 0.0005 Å
• c: 12.3613 ± 0.0011 Å
• α: 90°
• β: 97.016 ± 0.002°
• γ: 90°
• Cell volume: 1178.91 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes