Information card for entry 4035333

Structure parameters

• Formula: C14 H8 F3 N3 O
• Calculated formula: C14 H8 F3 N3 O
• SMILES: c1(C(F)(F)F)nn(c2c(ccc(=O)c2)n1)c1ccccc1
• 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: 15.4804 ± 0.0004 Å
• b: 7.6884 ± 0.0002 Å
• c: 20.7339 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.74 ± 0.12 ų
• Cell temperature: 100.3 ± 0.4 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No