Information card for entry 1558785

Structure parameters

• Chemical name: (fluoromethyl)diphenylphosphine oxide
• Formula: C13 H12 F O P
• Calculated formula: C13 H12 F O P
• SMILES: P(=O)(c1ccccc1)(CF)c1ccccc1
• Title of publication: Synthesis, structural and toxicological investigations of quarternary phosphonium salts containing the P-bonded bioisosteric CH2F moiety
• Authors of publication: Reichel, Marco; Unger, Cornelia; Dubovnik, Sviatlana; Roidl, Andreas; Kornath, Andreas; Karaghiosoff, Konstantin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14306 - 14315
• a: 11.5552 ± 0.0017 Å
• b: 13.7077 ± 0.0016 Å
• c: 17.2666 ± 0.0011 Å
• α: 69.635 ± 0.009°
• β: 78.081 ± 0.009°
• γ: 65.391 ± 0.013°
• Cell volume: 2325 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No