Information card for entry 1561945

Structure parameters

• Common name: I
• Chemical name: 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
• Formula: C11 H13 Br2 N O4
• Calculated formula: C11 H13 Br2 N O4
• Title of publication: 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
• Authors of publication: Noland, Wayland E.; Herzig, Ryan J.; Fox, Renee C.; Tritch, Kenneth J.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 4
• Pages of publication: x210391
• a: 7.2866 ± 0.0005 Å
• b: 8.5212 ± 0.0006 Å
• c: 12.1832 ± 0.0008 Å
• α: 71.376 ± 0.001°
• β: 81.745 ± 0.001°
• γ: 83.682 ± 0.001°
• Cell volume: 707.76 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes