Information card for entry 7008990

Structure parameters

• Formula: C18 H9 F6 P
• Calculated formula: C18 H9 F6 P
• SMILES: P(c1c(F)cccc1F)(c1c(F)cccc1F)c1c(F)cccc1F
• Title of publication: Structural and electronic impact of fluorine in the ortho positions of triphenylphosphine and 1,2-bis(diphenylphosphino)ethane; a comparison of 2,6-difluorophenyl- with pentafluorophenyl-phosphines
• Authors of publication: Corcoran, Christopher; Fawcett, John; Friedrichs, Steffi; Holloway, John H.; Hope, Eric G.; Russell, David R.; Saunders, Graham C.; Stuart, Alison M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 161
• a: 9.548 ± 0.002 Å
• b: 13.703 ± 0.002 Å
• c: 13.222 ± 0.006 Å
• α: 90°
• β: 110.23 ± 0.03°
• γ: 90°
• Cell volume: 1623.2 ± 0.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No