Information card for entry 7236113

Structure parameters

• Formula: C4 H4 N6 O2
• Calculated formula: C4 H4 N6 O2
• 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: 7.0958 ± 0.0002 Å
• b: 8.6167 ± 0.0002 Å
• c: 11.0839 ± 0.0003 Å
• α: 90°
• β: 102.365 ± 0.001°
• γ: 90°
• Cell volume: 661.98 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No