Information card for entry 7224783

Structure parameters

• Formula: C5 H4 N6 O9
• Calculated formula: C5 H4 N6 O9
• SMILES: O(C1NC(=O)NC(=O)N=1)CC(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Novel trinitroethanol derivatives: High energetic 2-(2,2,2-Trinitroethoxy)-1,3,5-triazines
• Authors of publication: Gidaspov, Alexander A.; Zalomlenkov, Vladimir A.; Bakharev, Vladimir V.; Parfenov, Victor E.; Yurtaev, Evgeniy V.; Struchkova, Marina I.; Palysaeva, Nadezhda V.; Suponitsky, Kyrill; Lempert, David B.; Sheremetev, Aleksei B.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.2903 ± 0.0013 Å
• b: 6.6865 ± 0.0007 Å
• c: 11.6787 ± 0.0012 Å
• α: 90°
• β: 93.175 ± 0.002°
• γ: 90°
• Cell volume: 1036.24 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No