Information card for entry 7021131

Structure parameters

• Formula: C53 H71 Cl2 N2 O2 P Pd
• Calculated formula: C53 H71 Cl2 N2 O2 P Pd
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1c(cccc1OC)OC
• Title of publication: Mixed phosphine/N-heterocyclic carbene palladium complexes: synthesis, characterization and catalytic use in aqueous Suzuki-Miyaura reactions.
• Authors of publication: Schmid, Thibault E.; Jones, Dale C.; Songis, Olivier; Diebolt, Olivier; Furst, Marc R. L.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7345 - 7353
• a: 18.58 ± 0.003 Å
• b: 14.0874 ± 0.0019 Å
• c: 19.401 ± 0.003 Å
• α: 90°
• β: 90.472 ± 0.003°
• γ: 90°
• Cell volume: 5077.9 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No