Information card for entry 8105009

Structure parameters

• Formula: C8 H5 Br O4
• Calculated formula: C8 H5 Br O4
• Title of publication: The crystal structure of 2-bromoisophthalic acid, C8H5BrO4
• Authors of publication: Li, Shu-Jing; Li, Ke; Li, Yi-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 41 - 42
• a: 4.8161 ± 0.0003 Å
• b: 7.3727 ± 0.0005 Å
• c: 12.123 ± 0.0007 Å
• α: 81.004 ± 0.003°
• β: 78.897 ± 0.003°
• γ: 72.829 ± 0.003°
• Cell volume: 401.3 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No