Information card for entry 4104886

Structure parameters

• Common name: Pd(Br)(Mes)(CNArDipp2)2
• Formula: C75 H95 Br N2 O Pd
• Calculated formula: C75 H95 Br N2 O Pd
• SMILES: [Pd](Br)(C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)(C#[N]c1c(c2c(C(C)C)cccc2C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C.O(CC)CC
• 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: 12.2424 ± 0.001 Å
• b: 14.6791 ± 0.0011 Å
• c: 18.6713 ± 0.0015 Å
• α: 90°
• β: 90.998 ± 0.004°
• γ: 90°
• Cell volume: 3354.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No