Information card for entry 7030310

Structure parameters

• Formula: C54.5 H85 Cl2 N2 O2 P Pd
• Calculated formula: C54.5 H85 Cl2 N2 O2 P Pd
• 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: 13.578 ± 0.007 Å
• b: 26.279 ± 0.012 Å
• c: 16.698 ± 0.009 Å
• α: 90°
• β: 111.148 ± 0.004°
• γ: 90°
• Cell volume: 5557 ± 5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No