Information card for entry 1516333

Structure parameters

• Formula: C39 H60 P2 Pd Si
• Calculated formula: C38.726 H59.315 Cl0.137 P2 Pd Si
• SMILES: [Pd]12([P](c3c([Si]2(c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)C)cccc3)(C1CCCCC1)C1CCCCC1)CC
• Title of publication: A mechanistic study of allene carboxylation with CO2resulting in the development of a Pd(ii) pincer complex for the catalytic hydroboration of CO2
• Authors of publication: Suh, Hee-Won; Guard, Louise M.; Hazari, Nilay
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3859
• a: 12.9946 ± 0.0004 Å
• b: 14.2318 ± 0.0004 Å
• c: 20.8681 ± 0.0015 Å
• α: 90°
• β: 100.188 ± 0.007°
• γ: 90°
• Cell volume: 3798.4 ± 0.3 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No