Information card for entry 2017092

Structure parameters

• Chemical name: tris(2,4,6-trifluoromethyl)phenylphosphinic acid
• Formula: C9 H4 F9 O2 P
• Calculated formula: C9 H4 F9 O2 P
• SMILES: P(=O)(O)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Hydrogen bonding and short contacts in [2,4,6-tris(trifluoromethyl)phenyl]phosphinic acid
• Authors of publication: Cornet, Stéphanie M.; Dillon, Keith B.; Howard, Judith A. K.; Monks, Philippa K.; Thompson, Amber L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o195 - o197
• a: 8.324 ± 0.001 Å
• b: 6.3744 ± 0.0008 Å
• c: 11.0384 ± 0.0013 Å
• α: 90°
• β: 95.898 ± 0.002°
• γ: 90°
• Cell volume: 582.6 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes