Information card for entry 1517957

Structure parameters

• Formula: C9 H8 N6 O6
• Calculated formula: C9 H8 N6 O6
• SMILES: O=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1.Nn1cnnc1
• 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: 18.581 ± 0.003 Å
• b: 4.9297 ± 0.0008 Å
• c: 26.8 ± 0.004 Å
• α: 90°
• β: 101.387 ± 0.002°
• γ: 90°
• Cell volume: 2406.5 ± 0.7 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: 0.0586
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No