Information card for entry 7055971

Structure parameters

• Formula: C8 H16 N18 O10
• Calculated formula: C8 H16 N18 O10
• SMILES: c1(nnc(c2nnc(C(=N([O-])=O)N(=O)=O)o2)o1)C(=N([O-])=O)N(=O)=O.C(=[NH2+])(NN)NN.C(=[NH2+])(NN)NN
• Title of publication: Energetic compounds featuring bi(1,3,4-oxadiazole): a new family of insensitive energetic materials
• Authors of publication: Tian, Jiawei; Xiong, Hualin; Lin, Qiuhan; Cheng, Guangbin; Yang, Hongwei
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1918
• a: 24.125 ± 0.003 Å
• b: 8.0141 ± 0.001 Å
• c: 10.8158 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2091.1 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No