Information card for entry 7034620

Structure parameters

• Formula: C7 H9 N9 O6
• Calculated formula: C7 H9 N9 O6
• SMILES: c1(nc(nn1C(C)C)N(=O)=O)N(=O)=O.c1[nH]nc(n1)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: 9.472 ± 0.002 Å
• b: 11.272 ± 0.002 Å
• c: 23.86 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2547.5 ± 0.9 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: 0.0725
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No