Information card for entry 7060703

Structure parameters

• Formula: C4 H10 N10 O2
• Calculated formula: C4 H10 N10 O2
• SMILES: O=N(=O)C(=C(N)N)c1[n-]nnn1.NC(=[NH2+])N
• Title of publication: Crystal Structures and Properties of High-nitrogen Energetic Salts Based on (Z)-1,1-diamino-2-nitro-2-(1H-tetrazol-5-yl)ethene
• Authors of publication: Yin, Zhaoyang; Dong, Yaqun; Zeng, Zhiwei; Huang, Wei; Tang, Yongxing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 11752 - 11757
• a: 8.413 ± 0.0004 Å
• b: 9.8706 ± 0.0004 Å
• c: 11.1959 ± 0.0004 Å
• α: 85.603 ± 0.002°
• β: 86.325 ± 0.002°
• γ: 83.788 ± 0.002°
• Cell volume: 920.08 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No