Information card for entry 1517958

Structure parameters

• Formula: C8 H12 N6 O7
• Calculated formula: C8 H12 N6 O7
• SMILES: c1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)[O-].C(=[NH2+])(NN)N.O
• 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: 9.7042 ± 0.0013 Å
• b: 4.9681 ± 0.0007 Å
• c: 13.5275 ± 0.0019 Å
• α: 90°
• β: 93.494 ± 0.002°
• γ: 90°
• Cell volume: 650.97 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No