Information card for entry 2022237

Structure parameters

• Chemical name: Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate
• Formula: C5 H12 N10 O
• Calculated formula: C5 H12 N10 O
• SMILES: n1(N)c(nnc1N)Cc1n(N)c(nn1)N.O
• Title of publication: Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate
• Authors of publication: Yan, Biao; Li, Hongya; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• a: 5.4364 ± 0.001 Å
• b: 5.6202 ± 0.0011 Å
• c: 15.844 ± 0.003 Å
• α: 83.623 ± 0.003°
• β: 87.617 ± 0.003°
• γ: 86.146 ± 0.003°
• Cell volume: 479.72 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes