Information card for entry 7054837

Structure parameters

• Chemical name: 3-tert-butyl-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl
• Formula: C17 H18 N3
• Calculated formula: C17 H18 N3
• SMILES: N1N(c2c([N]C=1C(C)(C)C)cccc2)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: 9.6624 ± 0.0013 Å
• b: 9.8119 ± 0.0011 Å
• c: 15.7422 ± 0.0018 Å
• α: 90°
• β: 104.595 ± 0.004°
• γ: 90°
• Cell volume: 1444.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No