Information card for entry 7236114

Structure parameters

• Formula: C4 H5 N7 O5
• Calculated formula: C4 H5 N7 O5
• Title of publication: Energetic compounds consisting of 1,2,5- and 1,3,4-oxadiazole rings
• Authors of publication: Tang, Yongxing; He, Chunlin; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 46
• Pages of publication: 23143
• a: 6.5964 ± 0.0003 Å
• b: 7.4775 ± 0.0003 Å
• c: 17.4904 ± 0.0007 Å
• α: 90°
• β: 97.043 ± 0.002°
• γ: 90°
• Cell volume: 856.2 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No