Information card for entry 2212625

Structure parameters

• Chemical name: 1,2,4-Triazolo[1,5-a]pyrimidin-1-ium chloride
• Formula: C5 H5 Cl N4
• Calculated formula: C5 H5 Cl N4
• SMILES: [Cl-].n1c[nH]c2nccc[n+]12
• Title of publication: 1,2,4-Triazolo[1,5-<i>a</i>]pyrimidin-3-ium chloride
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1509 - o1510
• a: 6.4813 ± 0.0006 Å
• b: 9.8306 ± 0.0009 Å
• c: 21.623 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1377.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes