Information card for entry 4126240

Structure parameters

• Common name: 5-CF2H
• Formula: C14 H12 F2 O
• Calculated formula: C14 H12 F2 O
• SMILES: FC(F)c1ccc(OCc2ccccc2)cc1
• Title of publication: CF2H, a Hydrogen Bond Donor.
• Authors of publication: Sessler, Chanan D.; Rahm, Martin; Becker, Sabine; Goldberg, Jacob M.; Wang, Fang; Lippard, Stephen J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.4147 ± 0.0011 Å
• b: 10.679 ± 0.0008 Å
• c: 7.5441 ± 0.0006 Å
• α: 90°
• β: 103.714 ± 0.001°
• γ: 90°
• Cell volume: 1128.19 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No