Information card for entry 2202329

Structure parameters

• Chemical name: 2,5-dibromoanilinium bromide
• Formula: C6 H6 Br3 N
• Calculated formula: C6 H6 Br3 N
• SMILES: Brc1c([NH3+])cc(Br)cc1.[Br-]
• Title of publication: A second polymorph of 2,5-dibromoanilinium bromide
• Authors of publication: Jones, Peter G.; Lozano, Virginia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1092 - o1094
• a: 8.364 ± 0.0012 Å
• b: 6.5476 ± 0.0011 Å
• c: 8.5472 ± 0.0012 Å
• α: 90°
• β: 106.815 ± 0.005°
• γ: 90°
• Cell volume: 448.07 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes