Information card for entry 4087105

Structure parameters

• Common name: Pd3(u-CO)3(CNArDipp2)3
• Formula: C100 H121 N3 O4 Pd3
• Calculated formula: C100 H121 N3 O4 Pd3
• SMILES: c1([N]#C[Pd]234[Pd]5(C#[N]c6c(c7c(cccc7C(C)C)C(C)C)cccc6c6c(C(C)C)cccc6C(C)C)([Pd]2(C#[N]c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(C4=O)C5=O)C3=O)c(cccc1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C.C(C)OCC
• Title of publication: Synthetic and Mechanistic Interrogation of Pd/Isocyanide-Catalyzed Cross-Coupling: π-Acidic Ligands Enable Self-Aggregating Monoligated Pd(0) Intermediates
• Authors of publication: Barnett, Brandon R.; Labios, Liezel A.; Stauber, Julia M.; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 944
• a: 15.618 ± 0.008 Å
• b: 16.161 ± 0.008 Å
• c: 20.549 ± 0.01 Å
• α: 80.016 ± 0.007°
• β: 84.921 ± 0.007°
• γ: 65.649 ± 0.006°
• Cell volume: 4653 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No