Information card for entry 2212235

Structure parameters

• Chemical name: 1,2,4-triazolium bromide
• Formula: C2 H4 Br N3
• Calculated formula: C2 H4 Br N3
• SMILES: [Br-].[nH]1nc[nH+]c1
• Title of publication: 1,2,4-Triazolium bromide
• Authors of publication: Sieroń, Lesław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o904 - o905
• a: 4.9158 ± 0.0003 Å
• b: 10.3166 ± 0.0006 Å
• c: 9.8656 ± 0.0006 Å
• α: 90°
• β: 102.411 ± 0.007°
• γ: 90°
• Cell volume: 488.64 ± 0.05 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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 all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes