Information card for entry 7132071

Structure parameters

• Formula: C3 H6 N8 O6
• Calculated formula: C3 H6 N8 O6
• SMILES: O=N(=O)c1nn(cn1)C(=N([O-])=O)N(=O)=O.[NH3+]N
• Title of publication: Energetic Performance of Trinitromethyl Nitrotriazole (TNMNT) and Its Energetic Salts†
• Authors of publication: Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 6.46056 ± 0.00013 Å
• b: 14.9402 ± 0.0003 Å
• c: 9.66552 ± 0.00018 Å
• α: 90°
• β: 100.019 ± 0.0019°
• γ: 90°
• Cell volume: 918.71 ± 0.03 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 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: 0.0371
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No