Information card for entry 4104885

Structure parameters

• Common name: Pd(Cl)(CH2Ph)(CNArDipp2)2
• Formula: C73 H89 Cl N2 O Pd
• Calculated formula: C73 H89 Cl N2 O Pd
• SMILES: [Pd](C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)(C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Cc1ccccc1.C1OCCC1
• Title of publication: Bond Activation, Substrate Addition and Catalysis by an Isolable Two-Coordinate Pd(0) Bis-Isocyanide Monomer
• Authors of publication: Liezel A. Labios; Matthew D. Millard; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11318 - 11319
• a: 17.334 ± 0.003 Å
• b: 18.742 ± 0.004 Å
• c: 19.677 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6393 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No