Information card for entry 4080532

Structure parameters

• Formula: C27 H28 Cl2 N2 Pd
• Calculated formula: C27 H28 Cl2 N2 Pd
• SMILES: [Pd](Cl)(Cl)(C#[N]C1CCCCC1)[N](=C(c1ccccc1)c1ccccc1)c1ccc(C)cc1
• Title of publication: Selective Nucleophilic Oxygenation of Palladium-Bound Isocyanide Ligands: Route to Imine Complexes That Serve as Efficient Catalysts for Copper-/Phosphine-Free Sonogashira Reactions
• Authors of publication: Kritchenkov, Andreii S.; Luzyanin, Konstantin V.; Bokach, Nadezhda A.; Kuznetsov, Maxim L.; Gurzhiy, Vladislav V.; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1979
• a: 9.3743 ± 0.0006 Å
• b: 10.9831 ± 0.0006 Å
• c: 24.7685 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2550.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No