Information card for entry 2105312

Structure parameters

• Chemical name: (thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate
• Formula: C16 H16 B F7 O2 Pd S
• Calculated formula: C16 H16 B F7 O2 Pd S
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Pd]1234[O]=C(C=C(c2cccs2)O1)C(F)(F)F.[B](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: 10.0528 ± 0.0003 Å
• b: 16.6333 ± 0.0006 Å
• c: 13.16 ± 0.0003 Å
• α: 90°
• β: 125.684 ± 0.002°
• γ: 90°
• Cell volume: 1787.35 ± 0.1 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: 0.0324
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No