Information card for entry 4116332

Structure parameters

• Formula: C9 H7 Br O2
• Calculated formula: C9 H8 Br O2
• Title of publication: Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role of C-H...O Hydrogen Bonds in Determining O-H...O Networks
• Authors of publication: Srinivasan S. Kuduva; Donald C. Craig; Ashwini Nangia; Gautam R. Desiraju
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 1936 - 1944
• a: 8.306 ± 0.003 Å
• b: 7.261 ± 0.002 Å
• c: 14.269 ± 0.006 Å
• α: 90°
• β: 113.13 ± 0.02°
• γ: 90°
• Cell volume: 791.4 ± 0.5 ų
• Cell temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No