Information card for entry 1517547

Structure parameters

• Formula: C38 H55 F3 O3 P2 Pd S Si
• Calculated formula: C38 H55 F3 O3 P2 Pd S Si
• SMILES: [Pd]12([P](c3c([Si]1(c1ccccc1[P]2(C1CCCCC1)C1CCCCC1)C)cccc3)(C1CCCCC1)C1CCCCC1)OS(=O)(=O)C(F)(F)F
• 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: 23.517 ± 0.018 Å
• b: 21.766 ± 0.018 Å
• c: 14.71 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7530 ± 10 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516332
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No