Information card for entry 1518675

Structure parameters

• Chemical name: (IMes)PdCl2(TEA)
• Formula: C27 H39 Cl2 N3 Pd
• Calculated formula: C27 H39 Cl2 N3 Pd
• SMILES: [Pd](Cl)(Cl)([N](CC)(CC)CC)=C1N(c2c(cc(C)cc2C)C)C=CN1c1c(C)cc(C)cc1C
• Title of publication: Room temperature, solventless telomerization of isoprene with alcohols using (N-heterocyclic carbene)‒palladium catalysts
• Authors of publication: Maluenda, Irene; Chen, Ming-Tsz; Guest, Daniel; Mark Roe, S.; Turner, Michael L.; Navarro, Oscar
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1447
• a: 35.0018 ± 0.0017 Å
• b: 11.2158 ± 0.0005 Å
• c: 15.2054 ± 0.001 Å
• α: 90°
• β: 111.789 ± 0.008°
• γ: 90°
• Cell volume: 5542.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No