Information card for entry 1518674

Structure parameters

• Formula: C75 H71 Cl2 N3 Pd
• Calculated formula: C75 H71 Cl2 N3 Pd
• SMILES: [Pd](Cl)(Cl)([N](CC)(CC)CC)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• 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: 12.3155 ± 0.0007 Å
• b: 15.9288 ± 0.0008 Å
• c: 19.2346 ± 0.001 Å
• α: 79.609 ± 0.004°
• β: 87.992 ± 0.004°
• γ: 81.295 ± 0.004°
• Cell volume: 3668.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No