Information card for entry 4026220

Structure parameters

• Formula: C20 H13 F3 N3
• Calculated formula: C20 H13 F3 N3
• SMILES: FC(F)(F)c1ccc2N=C(N=[N](c2c1)c1ccccc1)c1ccccc1
• Title of publication: Characterization and Magnetic Properties of a "Super Stable" Radical 1,3-Diphenyl-7-trifluoromethyl-1,4-dihydro-1,2,4-benzotriazin-4-yl
• Authors of publication: Christos P. Constantinides; Panayiotis A. Koutentis; Harry Krassos; Jeremy M. Rawson; Anastasios J. Tasiopoulos
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2798 - 2806
• a: 7.6398 ± 0.0002 Å
• b: 10.5667 ± 0.0003 Å
• c: 19.3868 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.05 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No