Information card for entry 7714836

Structure parameters

• Formula: C6 H12 N4 O2
• Calculated formula: C6 H12 N4 O2
• SMILES: OCCc1n(N)c(nn1)CCO
• 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: 7.8069 ± 0.00008 Å
• b: 5.75687 ± 0.00006 Å
• c: 17.86698 ± 0.00018 Å
• α: 90°
• β: 94.2689 ± 0.0009°
• γ: 90°
• Cell volume: 800.773 ± 0.014 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No