Information card for entry 4087099

Structure parameters

• Common name: PdBr(m-Xyl)(CNArDipp2)2
• Formula: C72 H88 Br N2 O0.5 Pd
• Calculated formula: C70 H83 Br N2 Pd
• SMILES: [Pd](Br)(c1cc(cc(c1)C)C)(C#[N]c1c(c2c(C(C)C)cccc2C(C)C)cccc1c1c(C(C)C)cccc1C(C)C)C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(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: 10.9266 ± 0.0013 Å
• b: 14.4884 ± 0.0018 Å
• c: 22.065 ± 0.003 Å
• α: 72.626 ± 0.002°
• β: 78.681 ± 0.002°
• γ: 85.724 ± 0.002°
• Cell volume: 3268.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No