Information card for entry 7236545

Structure parameters

• Formula: C3 H5 N7 O3
• Calculated formula: C3 H5 N7 O3
• Title of publication: High-performing and thermally stable energetic 3,7-diamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole derivatives
• 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: 2017
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 6100
• a: 12.6446 ± 0.0006 Å
• b: 14.4368 ± 0.0007 Å
• c: 7.7331 ± 0.0004 Å
• α: 90°
• β: 96.954 ± 0.002°
• γ: 90°
• Cell volume: 1401.27 ± 0.12 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: 0.0545
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No