Information card for entry 7157937

Structure parameters

• Formula: C29 H28 F12 N2 O3 P2
• Calculated formula: C29 H28 F12 N2 O3 P2
• SMILES: Oc1cccc2c1[n+](ccc2)Cc1ccccc1C[n+]1cccc2c1c(ccc2)O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 10.4429 ± 0.0002 Å
• b: 11.3851 ± 0.0003 Å
• c: 13.3448 ± 0.0003 Å
• α: 78.042 ± 0.002°
• β: 78.837 ± 0.002°
• γ: 83.599 ± 0.002°
• Cell volume: 1518.6 ± 0.06 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: 0.061
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.1548
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9706
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No