Information card for entry 7059605

Structure parameters

• Formula: C4 H8 N6 O6
• Calculated formula: C4 H8 N6 O6
• SMILES: O(N(=O)=O)CC1N/C(NN=1)=N/N(=O)=O.OC
• Title of publication: Exploration of low-melting energetic compounds: influence of substituents on melting points
• Authors of publication: Yang, Rui; Dong, Zhen; Ye, Zhiwen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 13576 - 13583
• a: 8.598 ± 0.002 Å
• b: 7.585 ± 0.002 Å
• c: 14.53 ± 0.004 Å
• α: 90°
• β: 95.064 ± 0.008°
• γ: 90°
• Cell volume: 943.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.03 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: 0.1059
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No