Information card for entry 4078175

Structure parameters

• Formula: C80 H69 Cl N2 O2 Pd
• Calculated formula: C80 H69 Cl N2 O2 Pd
• SMILES: [Pd]1(OC(=CC(=[O]1)C)C)(Cl)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: [Pd(IPr*)(acac)Cl]: An Easily Synthesized, Bulky Precatalyst for C‒N Bond Formation
• Authors of publication: Meiries, Sebastien; Chartoire, Anthony; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3402
• a: 17.935 ± 0.011 Å
• b: 13.488 ± 0.008 Å
• c: 26.855 ± 0.016 Å
• α: 90°
• β: 95.412 ± 0.009°
• γ: 90°
• Cell volume: 6467 ± 7 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: 0.189
• Residual factor for significantly intense reflections: 0.1497
• Weighted residual factors for significantly intense reflections: 0.3676
• Weighted residual factors for all reflections included in the refinement: 0.3876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No