Information card for entry 7057366

Structure parameters

• Chemical name: 3-tert-Butyl-6-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: 6.8527 ± 0.0006 Å
• b: 9.1813 ± 0.0009 Å
• c: 13.1091 ± 0.0012 Å
• α: 86.834 ± 0.003°
• β: 80.616 ± 0.003°
• γ: 74.983 ± 0.003°
• Cell volume: 785.88 ± 0.13 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No