Information card for entry 4517675

Structure parameters

• Formula: C3 H6 N10 O3
• Calculated formula: C3 H6 N10 O3
• SMILES: O=N([O-])=Nc1nnc2nnc(N)nn12.O[NH3+]
• Title of publication: Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring
• Authors of publication: Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2020
• a: 3.9941 ± 0.0003 Å
• b: 6.9994 ± 0.0005 Å
• c: 7.9791 ± 0.0006 Å
• α: 76.766 ± 0.002°
• β: 76.857 ± 0.003°
• γ: 79.825 ± 0.003°
• Cell volume: 209.62 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No