Information card for entry 2016445

Structure parameters

• Chemical name: 3-carboxyanilinium bromide
• Formula: C7 H8 Br N O2
• Calculated formula: C7 H8 Br N O2
• Title of publication: Hydrogen-bonding motifs in 3-carboxyanilinium bromide and iodide
• Authors of publication: Dominik Cinčić; Branko Kaitner
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o101 - o104
• a: 4.5536 ± 0.0004 Å
• b: 6.001 ± 0.0007 Å
• c: 15.011 ± 0.002 Å
• α: 99.025 ± 0.011°
• β: 90.581 ± 0.011°
• γ: 98.832 ± 0.011°
• Cell volume: 400.06 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0359
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes