Information card for entry 7055815

Structure parameters

• Formula: C9 H4 N6 O14
• Calculated formula: C9 H4 N6 O14
• SMILES: c1(c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Studies on the synthesis and properties of polynitro compounds based on esteryl backbones
• Authors of publication: Xu, Zhen; Yang, Hongwei; Cheng, Guangbin
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 9936
• a: 5.8335 ± 0.0004 Å
• b: 10.1818 ± 0.0008 Å
• c: 25.563 ± 0.002 Å
• α: 90°
• β: 96.54 ± 0.003°
• γ: 90°
• Cell volume: 1508.4 ± 0.2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No