Information card for entry 4517674

Structure parameters

• Formula: C3 H5 N9 O4
• Calculated formula: C3 H5 N9 O4
• SMILES: O=N(=O)N=C1NN=C2N=N(=O)C(N)=NN12.O
• 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: 7.3142 ± 0.0014 Å
• b: 6.1257 ± 0.0012 Å
• c: 9.7254 ± 0.0018 Å
• α: 90°
• β: 108.356 ± 0.004°
• γ: 90°
• Cell volume: 413.57 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No