Information card for entry 4038888

Structure parameters

• Formula: C15 H16 Cl F6 N3
• Calculated formula: C15 H16 Cl F6 N3
• Title of publication: Catalyst-Controlled Regioselective Chlorination of Phenols and Anilines through a Lewis Basic Selenoether Catalyst
• Authors of publication: Dinh, Andrew N.; Maddox, Sean M.; Vaidya, Sagar D.; Saputra, Mirza A.; Nalbandian, Christopher J.; Gustafson, Jeffrey L.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 10.5346 ± 0.0005 Å
• b: 15.4968 ± 0.0007 Å
• c: 10.755 ± 0.0006 Å
• α: 90°
• β: 110.95 ± 0.004°
• γ: 90°
• Cell volume: 1639.71 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No