Information card for entry 1517956

Structure parameters

• Formula: C9 H11 N7 O8
• Calculated formula: C9 H11 N7 O8
• SMILES: O.OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].[nH]1c(n[nH+]c1N)N
• Title of publication: Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity
• Authors of publication: Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Pages of publication: 141007164223007
• a: 9.1481 ± 0.0013 Å
• b: 11.429 ± 0.0017 Å
• c: 14.247 ± 0.002 Å
• α: 86.182 ± 0.003°
• β: 86.184 ± 0.003°
• γ: 68.419 ± 0.003°
• Cell volume: 1380.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1843
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No