Information card for entry 4104887

Structure parameters

• Common name: [TlPd(CNArDipp2)2]OTf
• Formula: C63 H74 F3 N2 O3 Pd S Tl
• Calculated formula: C63 H74 F3 N2 O3 Pd S Tl
• SMILES: [Tl][Pd](C#[N]c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.964 ± 0.003 Å
• b: 16.224 ± 0.003 Å
• c: 17.605 ± 0.004 Å
• α: 67.2 ± 0.03°
• β: 70.62 ± 0.03°
• γ: 71.18 ± 0.03°
• Cell volume: 3381.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No