Information card for entry 2219506

Structure parameters

• Chemical name: 4-Amino-3,5-dimethyl-4H-1,2,4-triazole–water (2/3)
• Formula: C8 H22 N8 O3
• Calculated formula: C8 H22 N8 O3
• SMILES: c1(C)nnc(C)n1N.c1(C)nnc(C)n1N.O.O.O
• Title of publication: 4-Amino-3,5-dimethyl-4<i>H</i>1-,2,4-triazole–water (2/3)
• Authors of publication: Cheng, Lin; Zhang, Ya-Wen; Sun, Yan-Yan; Xu, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1893
• a: 7.194 ± 0.004 Å
• b: 8.68 ± 0.004 Å
• c: 13.592 ± 0.007 Å
• α: 72.332 ± 0.008°
• β: 84.993 ± 0.008°
• γ: 68.936 ± 0.007°
• Cell volume: 754.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes