Information card for entry 4035330

Structure parameters

• Formula: C17 H8 F3 N5
• Calculated formula: C17 H8 F3 N5
• SMILES: c1(C(F)(F)F)nn(c2c(ccc(c2)=C(C#N)C#N)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: 6.7763 ± 0.0009 Å
• b: 8.5591 ± 0.0007 Å
• c: 13.2125 ± 0.0014 Å
• α: 95.469 ± 0.008°
• β: 100.076 ± 0.01°
• γ: 99.918 ± 0.009°
• Cell volume: 736.97 ± 0.14 ų
• Cell temperature: 100 ± 0.1 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: 0.0559
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No