Information card for entry 7034617

Structure parameters

• Formula: C4 H7 N5 O
• Calculated formula: C4 H7 N5 O
• SMILES: c1(nn(c(n1)N)C(=O)C)N
• Title of publication: Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole.
• Authors of publication: Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7586 - 7594
• a: 5.2515 ± 0.0001 Å
• b: 7.6906 ± 0.0001 Å
• c: 8.4915 ± 0.0001 Å
• α: 67.229 ± 0.001°
• β: 85.446 ± 0.001°
• γ: 70.13 ± 0.001°
• Cell volume: 296.854 ± 0.008 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No