Information card for entry 7034618

Structure parameters

• Common name: HDNT1
• Formula: C5 H7 N5 O4
• Calculated formula: C5 H7 N5 O4
• SMILES: c1(nn(c(n1)N(=O)=O)C(C)C)N(=O)=O
• 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: 9.4402 ± 0.0019 Å
• b: 10.611 ± 0.002 Å
• c: 17.296 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1732.5 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No