Information card for entry 4035068

Structure parameters

• Common name: 1-(2,2,2-trinitroethyl)-1H-1,2,3-triazole-4,5-dicarbonitrile
• Chemical name: 1-(2,2,2-trinitroethyl)-1H-1,2,3-triazole-4,5-dicarbonitrile
• Formula: C6 H2 N8 O6
• Calculated formula: C6 H2 N8 O6
• SMILES: O=N(=O)C(N(=O)=O)(Cn1c(C#N)c(nn1)C#N)N(=O)=O
• Title of publication: Synthetic Routes to a Triazole and Tetrazole with Trinitroalkyl Substitution at Nitrogen.
• Authors of publication: Klapötke, Thomas M; Krumm, Burkhard; Reith, Thomas; Unger, Cornelia C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10505 - 10509
• a: 10.933 ± 0.007 Å
• b: 9.353 ± 0.005 Å
• c: 11.274 ± 0.009 Å
• α: 90°
• β: 108.644 ± 0.008°
• γ: 90°
• Cell volume: 1092.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No