Information card for entry 1517955

Structure parameters

• Formula: C10 H10 N8 O7
• Calculated formula: C10 H10 N8 O7
• SMILES: [O-]C(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O.n1c(nc([nH+]c1N)N)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: 10.0162 ± 0.0017 Å
• b: 14.452 ± 0.003 Å
• c: 19.359 ± 0.003 Å
• α: 90°
• β: 97.485 ± 0.003°
• γ: 90°
• Cell volume: 2778.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.118
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No