Information card for entry 1516331

Structure parameters

• Formula: C44 H71 Al O2 P2 Pd Si
• Calculated formula: C44 H71 Al O2 P2 Pd Si
• SMILES: [Pd]12([Si](c3ccccc3[P]2(C2CCCCC2)C2CCCCC2)(c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)C)OC=[O][Al](CC)(CC)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: 10.632 ± 0.003 Å
• b: 23.5987 ± 0.0007 Å
• c: 19.2983 ± 0.0014 Å
• α: 90°
• β: 105.726 ± 0.011°
• γ: 90°
• Cell volume: 4660.7 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No