Information card for entry 8107173

Structure parameters

• Formula: C12 H17 N9 O8
• Calculated formula: C12 H17 N9 O8
• SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1.N1CCc2ccccc12
• Title of publication: Crystal structure of the cocrystal 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ─ 2,3-dihydroindole (1/1), C12H17N9O8
• Authors of publication: Liu, Penghua; Xing, Jiangtao; Wang, Zhiqiang; Wang, Baomin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 631 - 633
• a: 11.376 ± 0.004 Å
• b: 7.966 ± 0.002 Å
• c: 19.076 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No