Information card for entry 1516328

Structure parameters

• Formula: C47 H76 P2 Pd Si
• Calculated formula: C47 H76 P2 Pd Si
• SMILES: [Pd]12([P](c3ccccc3[Si]1(CC=C(C)C)C)(C1CCCCC1)C1CCCCC1)[P](c1ccccc21)(C1CCCCC1)C1CCCCC1.CCCCC
• 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: 14.8954 ± 0.0003 Å
• b: 18.9114 ± 0.0003 Å
• c: 16.6032 ± 0.0012 Å
• α: 90°
• β: 106.453 ± 0.007°
• γ: 90°
• Cell volume: 4485.5 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No