Information card for entry 1548057

Structure parameters

• Common name: Perfluorooctanoic acid
• Chemical name: pentadecafluorooctanoic acid
• Formula: C8 H F15 O2
• Calculated formula: C8 H F15 O2
• SMILES: C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Title of publication: A rationally designed perfluorinated host for the extraction of PFOA from water utilising non-covalent interactions
• Authors of publication: Omorodion, Harrison; Palenzuela, Miguel; Ruether, Manuel; Twamley, Brendan; Platts, James A.; Baker, Robert J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 7956
• a: 9.9639 ± 0.0017 Å
• b: 10.7932 ± 0.0018 Å
• c: 23.575 ± 0.004 Å
• α: 96.641 ± 0.004°
• β: 90.839 ± 0.004°
• γ: 90.018 ± 0.004°
• Cell volume: 2518 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No