Information card for entry 8105271

Structure parameters

• Formula: C6 H4 Br N O2
• Calculated formula: C6 H4 Br N O2
• Title of publication: The crystal structure of 3-bromoisonicotinic acid, C6H4BrNO2
• Authors of publication: Li, Shu-Jing; Li, Ke; Li, Yi-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 731 - 732
• a: 7.2512 ± 0.0006 Å
• b: 7.3916 ± 0.0006 Å
• c: 7.492 ± 0.0007 Å
• α: 65.065 ± 0.004°
• β: 68.858 ± 0.004°
• γ: 64.919 ± 0.004°
• Cell volume: 321.6 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No