Information card for entry 2213241

Structure parameters

• Chemical name: 6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
• Formula: C16 H11 F3 N4
• Calculated formula: C16 H11 F3 N4
• SMILES: FC(c1ccc(cc1)c1nnc(nn1)Cc1ccccc1)(F)F
• Title of publication: 6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
• Authors of publication: Feng Xu; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2573 - o2573
• a: 4.701 ± 0.002 Å
• b: 30.81 ± 0.015 Å
• c: 10.889 ± 0.005 Å
• α: 90°
• β: 109.49 ± 0.017°
• γ: 90°
• Cell volume: 1486.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1731
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes