Information card for entry 2201826

Structure parameters

• Chemical name: 3,5-Dibromopyridinium bromide
• Formula: C5 H4 Br3 N
• Calculated formula: C5 H4 Br3 N
• SMILES: [nH+]1cc(cc(c1)Br)Br.[Br-]
• Title of publication: A second polymorph of 3,5-dibromopyridinium 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: 5
• Pages of publication: o632 - o634
• a: 11.627 ± 0.0008 Å
• b: 6.8372 ± 0.0004 Å
• c: 10.4344 ± 0.0006 Å
• α: 90°
• β: 94.574 ± 0.004°
• γ: 90°
• Cell volume: 826.85 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes