Information card for entry 4064137

Structure parameters

• Common name: (tBuPCO)PdCl
• Chemical name: (4)
• Formula: C17 H28 Cl O P Pd
• Calculated formula: C17 H28 Cl O P Pd
• SMILES: [Pd]12(Cl)[P](Cc3c2c(ccc3)C[O]1C)(C(C)(C)C)C(C)(C)C
• Title of publication: Syntheses and Characterization of Palladium Complexes with a Hemilabile “PCO” Pincer Ligand
• Authors of publication: Fulmer, Gregory R.; Kaminsky, Werner; Kemp, Richard A.; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1627
• a: 13.9642 ± 0.0006 Å
• b: 16.3495 ± 0.0008 Å
• c: 8.105 ± 0.0003 Å
• α: 90°
• β: 102.614 ± 0.004°
• γ: 90°
• Cell volume: 1805.77 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No