Information card for entry 7156508

Structure parameters

• Formula: C4 H3.33 N4 O3.67
• Calculated formula: C4 H3.33333 N4 O3.66667
• Title of publication: Tetracyclic pyrazine-fused furazans as insensitive energetic materials: syntheses, structures, and properties.
• Authors of publication: Sun, Qi; Li, Xin; Lin, Qiuhan; Lu, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 8034 - 8037
• a: 19.2788 ± 0.0012 Å
• b: 5.4732 ± 0.0004 Å
• c: 19.4681 ± 0.0013 Å
• α: 90°
• β: 111.922 ± 0.002°
• γ: 90°
• Cell volume: 1905.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No