Information card for entry 4075318

Structure parameters

• Formula: C67 H68 B Cl6 O P Pd S
• Calculated formula: C67 H68 B Cl6 O P Pd S
• SMILES: [Pd]1234[S]5c6c([P]1(c1ccccc1)c1ccccc1)cc(cc6C(c1cc(cc([B](O[C]4(C=Cc4ccccc4)=[CH]3C2c2ccccc2)(c2ccccc2)c2ccccc2)c51)C(C)(C)C)(C)C)C(C)(C)C.ClCCl.ClCCl.ClCCl
• Title of publication: A Zwitterionic Palladium(II) η3-Boratoxypentadienyl Complex: Cooperative Activation of Dibenzylideneacetone between Palladium and a Phosphine/Thioether/Borane Ligand
• Authors of publication: Emslie, David J. H.; Blackwell, James. M.; Britten, James F.; Harrington, Laura E.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2412
• a: 14.4708 ± 0.0009 Å
• b: 15.282 ± 0.0008 Å
• c: 17.4377 ± 0.0011 Å
• α: 69.479 ± 0.003°
• β: 77.378 ± 0.003°
• γ: 61.798 ± 0.003°
• Cell volume: 3176.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No