Information card for entry 7240735

Structure parameters

• Chemical name: 1-(2-Anisole)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
• Formula: C20 H16 N3 O
• Calculated formula: C20 H16 N3 O
• Title of publication: 1-(2-Methoxyphenyl)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl: A Tricky “Structure-to-Magnetism” Correlation Aided by DFT Calculations
• Authors of publication: Bazzi, Fadwat; Danke, Alexander J.; Lawson, Daniel B.; Manoli, Maria; Leitus, Gregory; Koutentis, Panayiotis Andreas; Constantinides, Christos P.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 10.21 ± 0.002 Å
• b: 12.081 ± 0.002 Å
• c: 13.653 ± 0.003 Å
• α: 109.44 ± 0.03°
• β: 100.57 ± 0.03°
• γ: 90.58 ± 0.03°
• Cell volume: 1556.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No