Information card for entry 7236334

Structure parameters

• Formula: C4 H9 N11 O3
• Calculated formula: C4 H9 N11 O3
• Title of publication: Design and synthesis of N-methylene-C linked tetrazole and nitramino-1,2,4-triazole: an approach to promising energetic materials
• Authors of publication: Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 36
• Pages of publication: 13923
• a: 10.0682 ± 0.0005 Å
• b: 9.943 ± 0.0005 Å
• c: 10.5715 ± 0.0006 Å
• α: 90°
• β: 97.524 ± 0.001°
• γ: 90°
• Cell volume: 1049.18 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No