Information card for entry 7060701

Structure parameters

• Formula: C4 H13 N11 O2
• Calculated formula: C4 H11 N11 O2
• SMILES: O=N(=O)C(=C(N)N)c1[n-]nnn1.NC(N)=[NH+]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: 3.668 ± 0.003 Å
• b: 12.731 ± 0.009 Å
• c: 10.435 ± 0.007 Å
• α: 90°
• β: 90.672 ± 0.008°
• γ: 90°
• Cell volume: 487.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No