Information card for entry 4517827

Structure parameters

• Formula: C6 H5 Cl2 N10 O9
• Calculated formula: C6 H5 Cl2 N10 O9
• Title of publication: Derivatives of 3,6-Bis(3-aminofurazan-4-ylamino)-1,2,4,5-tetrazine: Excellent Energetic Properties with Lower Sensitivities.
• Authors of publication: Yu, Qiong; Yang, Hongwei; Imler, Gregory H.; Parrish, Damon A.; Cheng, Guangbin; Shreeve, Jean'ne M.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 6.2712 ± 0.0012 Å
• b: 8.2089 ± 0.0016 Å
• c: 15.652 ± 0.003 Å
• α: 86.144 ± 0.006°
• β: 88.008 ± 0.006°
• γ: 73.919 ± 0.006°
• Cell volume: 772.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No