Information card for entry 8105416

Structure parameters

• Formula: C6 H5 Br F N O3
• Calculated formula: C6 H5 Br F N O3
• SMILES: Brc1cc(C(=O)O)c(F)nc1.O
• Title of publication: The crystal structure of 5-bromo-2-fluoronicotinic acid monohydrate, C6H5BrFNO3
• Authors of publication: Cai, Bin; Meng, Yu-Ning; Zhu, Meng-En; Yao, Xi-Shuang; Chen, Gang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1187 - 1188
• a: 3.9894 ± 0.0004 Å
• b: 13.6128 ± 0.0011 Å
• c: 14.7495 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 801 ± 0.12 ų
• Cell temperature: 150.03 K
• Ambient diffraction temperature: 150.03 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No