Information card for entry 7059432

Structure parameters

• Formula: C4 H4 N4 O7
• Calculated formula: C4 H4 N4 O7
• Title of publication: 1,3,4-Oxadiazole based thermostable energetic materials: synthesis and structure‒property relationship
• Authors of publication: Yan, Tingou; Cheng, Guangbin; Yang, Hongwei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 6643 - 6651
• a: 8.549 ± 0.0013 Å
• b: 10.104 ± 0.0014 Å
• c: 9.1163 ± 0.0018 Å
• α: 90°
• β: 99.01 ± 0.008°
• γ: 90°
• Cell volume: 777.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0577
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No