Information card for entry 7205582

Structure parameters

• Chemical name: ? 1,1'-(2,2-bis((4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl)methyl) propane-1,3-diyl)bis(4-(trifluoromethyl)-1H-1,2,3-triazole)?
• Formula: C17 H12 F12 N12
• Calculated formula: C17 H12 F12 N12
• SMILES: C(Cn1cc(C(F)(F)F)nn1)(Cn1cc(C(F)(F)F)nn1)(Cn1cc(C(F)(F)F)nn1)Cn1cc(C(F)(F)F)nn1
• Title of publication: Trifluoromethyl- or pentafluorosulfanyl-substituted poly-1,2,3-triazole compounds as dense stable energetic materials
• Authors of publication: Garg, Sonali; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 4787
• a: 11.8876 ± 0.0011 Å
• b: 11.8876 ± 0.0011 Å
• c: 8.2416 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1164.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No