Information card for entry 2105311

Structure parameters

• Chemical name: (thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate
• Formula: C16 H16 F9 O2 P Pd S
• Calculated formula: C16 H16 F9 O2 P Pd S
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Pd]1234[O]=C(C=C(c2cccs2)O1)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters
• Authors of publication: Hill, Tania N.; Roodt, Andreas; Steyl, Gideon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 36 - 42
• a: 9.9691 ± 0.0002 Å
• b: 17.0294 ± 0.0003 Å
• c: 13.6427 ± 0.0003 Å
• α: 90°
• β: 124.439 ± 0.001°
• γ: 90°
• Cell volume: 1910.15 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No