Information card for entry 4517826

Structure parameters

• Formula: C6 H4 N14 O6
• Calculated formula: C6 H4 N14 O6
• 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: 6.0246 ± 0.0002 Å
• b: 15.4056 ± 0.0004 Å
• c: 7.6501 ± 0.0002 Å
• α: 90°
• β: 111.344 ± 0.002°
• γ: 90°
• Cell volume: 661.33 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No