Information card for entry 4035331

Structure parameters

• Formula: C19 H8 F5 N3 O
• Calculated formula: C19 H8 F5 N3 O
• SMILES: c1(=O)ccc2c(c1)n(c1c(c(c(c(c1F)F)F)F)F)nc(c1ccccc1)n2
• Title of publication: Redox Active Quinoidal 1,2,4-Benzotriazines.
• Authors of publication: Zissimou, Georgia A.; Kourtellaris, Andreas; Manoli, Maria; Koutentis, Panayiotis A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9391 - 9402
• a: 12.1586 ± 0.0007 Å
• b: 6.2942 ± 0.0004 Å
• c: 20.7512 ± 0.0012 Å
• α: 90°
• β: 95.028 ± 0.005°
• γ: 90°
• Cell volume: 1581.95 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No