Information card for entry 4063554

Structure parameters

• Common name: in paper 5a
• Formula: C18 H15 B F3 P
• Calculated formula: C18 H15 B F3 P
• SMILES: [PH+](c1c(cccc1)[B-](F)(F)F)(c1ccccc1)c1ccccc1
• Title of publication: Dimerization of Ethylene by Palladium Complexes Containing Bidentate Trifluoroborate-Functionalized Phosphine Ligands
• Authors of publication: Gott, Andrew L.; Piers, Warren E.; Dutton, Jason L.; McDonald, Robert; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4236
• a: 10.1832 ± 0.0003 Å
• b: 16.4051 ± 0.0003 Å
• c: 19.113 ± 0.0005 Å
• α: 90°
• β: 90.7899 ± 0.0011°
• γ: 90°
• Cell volume: 3192.65 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No