Information card for entry 7229334

Structure parameters

• Formula: C8 H11 N9 O9
• Calculated formula: C8 H11 N9 O9
• SMILES: O=C(N[NH3+])NNC(=O)NN.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: A facile method to prepare energetic materials (EMs)
• Authors of publication: Wang, Qian-You; Wang, Shan; Feng, Xiao; Wu, Le; Zhang, Sheng-Han; Ding, Nan; Tong, Wen-Chao; Zhou, Ming-Rui; Wang, Bo; Yang, Li
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 76
• Pages of publication: 48161
• a: 4.6017 ± 0.0014 Å
• b: 25.268 ± 0.008 Å
• c: 11.95 ± 0.004 Å
• α: 90°
• β: 97.11°
• γ: 90°
• Cell volume: 1378.8 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No