Information card for entry 7247737

Structure parameters

• Formula: C8 H3 N5 O5
• Calculated formula: C8 H3 N5 O5
• SMILES: O=N(=O)c1cc2n(nc3non(=O)c3c2cc1)=O
• 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: 14.40027 ± 0.00012 Å
• b: 10.46252 ± 0.00009 Å
• c: 6.13809 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 924.784 ± 0.013 ų
• Cell temperature: 99.98 ± 0.15 K
• Ambient diffraction temperature: 99.98 ± 0.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No