Information card for entry 7247739

Structure parameters

• Formula: C8 H2 N6 O6
• Calculated formula: C8 H2 N6 O6
• SMILES: O=n1nc2nonc2c2c(N(=O)=O)cc(N(=O)=O)cc12
• Title of publication: What are the prospects of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxides, 1,5-dioxides and their nitro derivatives as high-energy-density materials? Synthesis, experimental and predicted crystal structures, and calculated explosive properties
• Authors of publication: Baraboshkin, Nikita M.; Zelenov, Victor P.; Fedyanin, Ivan V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 48
• Pages of publication: 6719 - 6739
• a: 12.53304 ± 0.00019 Å
• b: 8.30693 ± 0.00013 Å
• c: 9.61288 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1000.81 ± 0.03 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No