Information card for entry 8105322

Structure parameters

• Formula: C6 H6 Br N O3
• Calculated formula: C6 H6 Br N O3
• SMILES: Brc1ccc(C(=O)O)nc1.O
• Title of publication: The crystal structure of 5-bromopicolinic acid monohydrate, C6H6BrNO3
• Authors of publication: Cai, Bin; Zhu, Meng-En; Bai, Xin; Lin, Yan-Ru; Guo, Qian-Qian; Meng, Yu-Ning
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 895 - 896
• a: 7.0407 ± 0.0005 Å
• b: 7.1597 ± 0.0006 Å
• c: 8.3808 ± 0.0007 Å
• α: 75.844 ± 0.004°
• β: 76.306 ± 0.004°
• γ: 67.504 ± 0.004°
• Cell volume: 373.61 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No