Information card for entry 4104888

Structure parameters

• Common name: (O2)Pd(CNArDipp2)2
• Formula: C62 H74 N2 O2 Pd
• Calculated formula: C62 H74 N2 O2 Pd
• SMILES: [Pd]1(OO1)(C#[N]c1c(c2c(C(C)C)cccc2C(C)C)cccc1c1c(C(C)C)cccc1C(C)C)C#[N]c1c(cccc1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C
• 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: 12.285 ± 0.0004 Å
• b: 16.4373 ± 0.0006 Å
• c: 13.7484 ± 0.0005 Å
• α: 90°
• β: 95.637 ± 0.002°
• γ: 90°
• Cell volume: 2762.82 ± 0.17 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No