Information card for entry 7060503

Structure parameters

• Formula: C6 H9 N11 O7
• Calculated formula: C6 H9 N11 O7
• SMILES: O=N(=O)c1nc([nH]n1)c1n[nH]nc1c1[nH]nc(n1)N(=O)=O.O.O.O
• Title of publication: Tricyclic nitrogen-rich explosives with a planar backbone: bis(1,2,4-triazolyl)-1,2,3-triazoles as potential stable green gas generants
• Authors of publication: Gu, Hao; Cheng, Guangbin; Yang, Hongwei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7758 - 7765
• a: 28.555 ± 0.005 Å
• b: 4.9529 ± 0.0008 Å
• c: 21.68 ± 0.004 Å
• α: 90°
• β: 118.805 ± 0.005°
• γ: 90°
• Cell volume: 2686.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No