Information card for entry 7057367

Structure parameters

• Chemical name: 3-tert-Butyl-7-cyano-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl
• Formula: C18 H17 N4
• Calculated formula: C18 H17 N4
• Title of publication: Magneto-structural correlation of cyano-substituted 3-tert-butyl-1-phenyl-1,2,4-benzotriazin-4-yl: spin transition behaviour observed in a 6-cyano derivative
• Authors of publication: Takahashi, Yusuke; Tsuchiya, Naoya; Miura, Youhei; Yoshioka, Naoki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 9949
• a: 18.709 ± 0.003 Å
• b: 7.8316 ± 0.0012 Å
• c: 21.501 ± 0.006 Å
• α: 90°
• β: 90.945 ± 0.004°
• γ: 90°
• Cell volume: 3149.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No