Information card for entry 4087104

Structure parameters

• Common name: Pd3(eta2-Dipp-u-CNArDipp2)3
• Formula: C145 H215 N3 O13 Pd3
• Calculated formula: C93 H111 N3 Pd3
• SMILES: [C]12[Pd]3456[Pd]782([C]2#[N]c9c(cccc9c9c(cccc9C(C)C)C(C)C)c9c(cc[cH]%10[c]9(C(C)C)[Pd]682%10[C]3#[N]c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cc[cH]5[c]42C(C)C)C(C)C)C(C)C)[c]2(c(c(cc[cH]72)C(C)C)c2c(c(ccc2)c2c(cccc2C(C)C)C(C)C)[N]#1)C(C)C
• 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: 18.1967 ± 0.0005 Å
• b: 18.1967 ± 0.0005 Å
• c: 45.5371 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13058.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No