Information card for entry 7247736

Structure parameters

• Formula: C8 H3 N5 O4
• Calculated formula: C8 H3 N5 O4
• SMILES: o1nc2c(n1)nn(=O)c1cccc(N(=O)=O)c21
• 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: 8.6598 ± 0.0002 Å
• b: 12.7026 ± 0.0003 Å
• c: 15.575 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.28 ± 0.07 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0464
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No