Information card for entry 2022213

Structure parameters

• Chemical name: Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride
• Formula: C5 H10 Cl2 N8
• Calculated formula: C5 H10 Cl2 N8
• SMILES: c1(Cc2n[nH]c([nH+]2)N)n[nH]c([nH+]1)N.[Cl-].[Cl-]
• Title of publication: Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride
• Authors of publication: Li, Hongya; Yan, Biao; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• a: 18.962 ± 0.002 Å
• b: 5.9225 ± 0.0007 Å
• c: 11.6649 ± 0.0015 Å
• α: 90°
• β: 127.027 ± 0.001°
• γ: 90°
• Cell volume: 1045.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes