Information card for entry 7040527

Structure parameters

• Formula: C5 H12 N9 O10.5
• Calculated formula: C5 H12 N9 O10.5
• SMILES: [O-]C(NC(N)=C(N(=O)=O)N(=O)=O)=C(N(=O)=O)N(=O)=O.O.O.NC(=[NH2+])N
• Title of publication: Novel dinitromethyl-featured polynitro energetic salts.
• Authors of publication: Li, Ying; Huang, Haifeng; Lin, Xiangyang; Pan, Renming; Yang, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15644 - 15650
• a: 6.8808 ± 0.0018 Å
• b: 13.354 ± 0.003 Å
• c: 15.942 ± 0.004 Å
• α: 89.832 ± 0.006°
• β: 81.391 ± 0.006°
• γ: 75.199 ± 0.006°
• Cell volume: 1399.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No