Information card for entry 4517676

Structure parameters

• Formula: C3 H6 N10 O
• Calculated formula: C3 H6 N10 O
• SMILES: [O-]/N=N/c1nnc2nnc(N)nn12.[NH4+]
• 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: 3.9372 ± 0.0001 Å
• b: 6.0659 ± 0.0002 Å
• c: 33.8775 ± 0.0008 Å
• α: 90°
• β: 92.5425 ± 0.001°
• γ: 90°
• Cell volume: 808.29 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No