Information card for entry 4080012

Structure parameters

• Formula: C74 H63 Cl N2 O4 Pd
• Calculated formula: C74 H63 Cl N2 O4 Pd
• SMILES: [Pd]1(OC(=CC(=[O]1)C)C)(Cl)=C1N(C=CN1c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: [Pd(IPr*OMe)(acac)Cl]: Tuning the N-Heterocyclic Carbene in Catalytic C‒N Bond Formation
• Authors of publication: Meiries, Sebastien; Speck, Klaus; Cordes, David B.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 330
• a: 15.224 ± 0.003 Å
• b: 20.393 ± 0.003 Å
• c: 21.991 ± 0.003 Å
• α: 90°
• β: 107.692 ± 0.004°
• γ: 90°
• Cell volume: 6504.5 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0953
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No