Information card for entry 7713697

Structure parameters

• Formula: C3 H2 N6 O7
• Calculated formula: C3 H2 N6 O7
• SMILES: O=C1NC(=NN1)C(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Trinitromethyl-Triazolone (TNMTO): A Highly Dense Oxidizer
• Authors of publication: Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.4982 ± 0.0002 Å
• b: 7.1276 ± 0.0002 Å
• c: 13.8819 ± 0.0004 Å
• α: 90°
• β: 103.573 ± 0.003°
• γ: 90°
• Cell volume: 817.37 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No