Information card for entry 4033893

Structure parameters

• Formula: C18 H12 F2 O
• Calculated formula: C18 H12 F2 O
• Title of publication: Probing Through-Space Polar-π Interactions in 2,6-Diarylphenols.
• Authors of publication: Bosmans, Vera; Poater, Jordi; Hammink, Roel; Tinnemans, Paul; Bickelhaupt, F. Matthias; Mecinović, Jasmin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3632 - 3637
• a: 13.1063 ± 0.0004 Å
• b: 14.9181 ± 0.0005 Å
• c: 7.0214 ± 0.0002 Å
• α: 90°
• β: 97.3063 ± 0.0012°
• γ: 90°
• Cell volume: 1361.69 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No