Information card for entry 7157938

Structure parameters

• Formula: C10 H12 F6 N O2 P
• Calculated formula: C10 H12 F6 N O2 P
• SMILES: [n+]1(cccc2cccc(c12)O)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures.
• Authors of publication: Goodwin, Rosemary J.; Blyth, Mitchell T.; Fung, Alfred K. K.; Smith, Leesa M.; Norcott, Philip L.; Tanovic, Sara; Coote, Michelle L.; White, Nicholas G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2794 - 2803
• a: 6.9715 ± 0.0003 Å
• b: 8.8109 ± 0.0004 Å
• c: 10.7517 ± 0.0004 Å
• α: 105.053 ± 0.004°
• β: 99.409 ± 0.004°
• γ: 94.776 ± 0.004°
• Cell volume: 623.68 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9338
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No