Information card for entry 2228937

Structure parameters

• Chemical name: 4-(5-Amino-1<i>H</i>-1,2,4-triazol-3-yl)pyridinium chloride monohydrate
• Formula: C7 H10 Cl N5 O
• Calculated formula: C7 H10 Cl N5 O
• SMILES: [Cl-].[nH]1nc(nc1N)c1cc[nH+]cc1.O
• Title of publication: 4-(5-Amino-1<i>H</i>-1,2,4-triazol-3-yl)pyridinium chloride monohydrate
• Authors of publication: Chernyshev, Victor M.; Tarasova, Elena V.; Chernysheva, Anna V.; Rybakov, Victor B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o466 - o467
• a: 5.3411 ± 0.0005 Å
• b: 24.656 ± 0.003 Å
• c: 7.3488 ± 0.0007 Å
• α: 90°
• β: 97.62 ± 0.02°
• γ: 90°
• Cell volume: 959.22 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes