Information card for entry 7058071

Structure parameters

• Formula: C3 H2 Cl N7
• Calculated formula: C3 H2 Cl N7
• SMILES: Clc1n2nc(nnc2nn1)N
• Title of publication: Synthesis and properties of insensitive [1,2,4]triazolo[4,3-b]-1,2,4,5-tetrazine explosives
• Authors of publication: Wang, Guilong; Lu, Tian; Fan, Guijuan; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1663
• a: 7.5145 ± 0.0011 Å
• b: 6.2774 ± 0.0009 Å
• c: 13.7315 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 647.74 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No