Information card for entry 7030311

Structure parameters

• Formula: C46 H55 Cl2 N2 O2 P Pd
• Calculated formula: C46 H55 Cl2 N2 O2 P Pd
• SMILES: [Pd]1(OO1)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: [Pd(NHC)(PR3)] (NHC = N-heterocyclic carbene) catalysed alcohol oxidation using molecular oxygen.
• Authors of publication: Jurčík, Václav; Schmid, Thibault E.; Dumont, Quentin; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12619 - 12623
• a: 11.8 ± 0.01 Å
• b: 16.619 ± 0.011 Å
• c: 11.95 ± 0.01 Å
• α: 90°
• β: 112.79 ± 0.014°
• γ: 90°
• Cell volume: 2160 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No