Information card for entry 7055814

Structure parameters

• Formula: C12 H5 N9 O22
• Calculated formula: C12 H5 N9 O22
• SMILES: c1(c(c(cc(c1C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)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: 13.8583 ± 0.001 Å
• b: 16.6279 ± 0.0013 Å
• c: 10.0771 ± 0.0006 Å
• α: 90°
• β: 103.879 ± 0.002°
• γ: 90°
• Cell volume: 2254.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No