Information card for entry 1517545

Structure parameters

• Formula: C39 H60 P2 Pd Si
• Calculated formula: C39 H60 P2 Pd Si
• SMILES: [Pd]12([P](C3CCCCC3)(C3CCCCC3)c3c2cccc3)[P](c2c([Si]1(C)CC)cccc2)(C1CCCCC1)C1CCCCC1
• 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: 9.374 ± 0.004 Å
• b: 17.3855 ± 0.0007 Å
• c: 23.3068 ± 0.001 Å
• α: 90°
• β: 101.572 ± 0.013°
• γ: 90°
• Cell volume: 3721.1 ± 1.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0801
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Duplicate of: 1516330
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No