Information card for entry 2021938

Structure parameters

• Chemical name: Bis(5-amino-1,2,4-triazol-3-yl)methane
• Formula: C5 H8 N8
• Calculated formula: C5 H8 N8
• SMILES: c1(Cc2nc(N)[nH]n2)n[nH]c(N)n1
• Title of publication: Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane
• Authors of publication: Li, Hongya; Yan, Biao; Ma, Haixia; Sun, Zhiyong; Ma, Yajun; Zhang, Zhifang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 64 - 68
• a: 18.632 ± 0.003 Å
• b: 19.933 ± 0.003 Å
• c: 4.3095 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes