Information card for entry 4119496

Structure parameters

• Formula: C54 H87 N2 O4 P Pd
• Calculated formula: C54 H87 N2 O4 P Pd
• SMILES: [PdH](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)OC=O.O1CCCC1.O1CCCC1
• Title of publication: The Isolation of [Pd{OC(O)H}(H)(NHC)(PR3)] (NHC = N-Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid
• Authors of publication: Julie Broggi; Václav Jurčík; Olivier Songis; Albert Poater; Luigi Cavallo; Alexandra M. Z. Slawin; Catherine S. J. Cazin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4588 - 4591
• a: 16.206 ± 0.004 Å
• b: 25.131 ± 0.006 Å
• c: 25.621 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10435 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1742
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No