Information card for entry 7714834

Structure parameters

• Formula: C2 H5 N5 O3
• Calculated formula: C2 H5 N5 O3
• SMILES: O=N(=O)/N=C1/NC=NN1.O
• Title of publication: Nitroiminotriazole (NIT) based potential solid propellants: synthesis, characterization, and applications.
• Authors of publication: Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 903 - 907
• a: 5.16088 ± 0.00012 Å
• b: 8.67413 ± 0.00016 Å
• c: 6.54739 ± 0.00015 Å
• α: 90°
• β: 106.652 ± 0.002°
• γ: 90°
• Cell volume: 280.81 ± 0.011 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No