Information card for entry 4517673

Structure parameters

• Formula: C3 H7 N11 O2
• Calculated formula: C3 H7 N11 O2
• SMILES: O=N([O-])=Nc1nnc2nnc(N)nn12.N[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: 14.2654 ± 0.0007 Å
• b: 3.6291 ± 0.0002 Å
• c: 17.9154 ± 0.0009 Å
• α: 90°
• β: 108.205 ± 0.002°
• γ: 90°
• Cell volume: 881.06 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No