Information card for entry 4073983

Structure parameters

• Formula: C23 H24 Cl6 N P Pd
• Calculated formula: C23 H24 Cl6 N P Pd
• SMILES: C1(c2cccc[n]2[Pd]([P]=1c1c(cc(cc1C)C)C)(Cl)Cl)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: P,N-Chelate Complexes of Pd(II) and Pt(II) Based on a Phosphaalkene Motif: A Catalyst for the Overman−Claisen Rearrangement
• Authors of publication: Dugal-Tessier, Julien; Dake, Gregory R.; Gates, Derek P.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6481
• a: 9.865 ± 0.0003 Å
• b: 11.7091 ± 0.0004 Å
• c: 12.5723 ± 0.0005 Å
• α: 86.292 ± 0.001°
• β: 88.685 ± 0.001°
• γ: 69.904 ± 0.001°
• Cell volume: 1360.96 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No