Information card for entry 4035332

Structure parameters

• Formula: C17 H6 F3 N7 S
• Calculated formula: C17 H6 F3 N7 S
• SMILES: c12c(c3c(c(c1)=C(C#N)C#N)nsn3)nc(C(F)(F)F)nn2c1ccccc1
• 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: 9.7769 ± 0.0007 Å
• b: 27.14 ± 0.003 Å
• c: 6.6499 ± 0.0007 Å
• α: 90°
• β: 106.914 ± 0.009°
• γ: 90°
• Cell volume: 1688.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No