Information card for entry 7054838

Structure parameters

• Chemical name: 3-tert-butyl-7-trifluoromethyl-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl
• Formula: C18 H17 F3 N3
• Calculated formula: C18 H17 F3 N3
• SMILES: N1N(c2c([N]C=1C(C)(C)C)ccc(c2)C(F)(F)F)c1ccccc1
• Title of publication: Synthesis and properties of the 3-tert-butyl-7-trifluoromethyl-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl radical
• Authors of publication: Takahashi, Yusuke; Miura, Youhei; Yoshioka, Naoki
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4783
• a: 5.592 ± 0.002 Å
• b: 18.904 ± 0.007 Å
• c: 15.882 ± 0.005 Å
• α: 90°
• β: 92.487 ± 0.011°
• γ: 90°
• Cell volume: 1677.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No