Information card for entry 7235829

Structure parameters

• Formula: C3 H6 N7 Na O7
• Calculated formula: C3 H6 N7 Na O7
• SMILES: c1([O-])nn(=O)nc2nc(nn12)N(=O)=O.[Na+].O.O.O
• Title of publication: The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts
• Authors of publication: Bian, Chengming; Dong, Xiao; Zhang, Xiuhui; Zhou, Zhiming; Zhang, Man; Li, Chuan
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 3594
• a: 17.882 ± 0.005 Å
• b: 6.0919 ± 0.0018 Å
• c: 9.281 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1011 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No