Information card for entry 1516329

Structure parameters

• Formula: C43 H64 O2 P2 Pd Si
• Calculated formula: C43 H64 O2 P2 Pd Si
• SMILES: [Pd]12([P](C3CCCCC3)(C3CCCCC3)c3ccccc3[Si]2(C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)OC(=O)C(C)(C)C=C
• 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: 12.6994 ± 0.0016 Å
• b: 25.26 ± 0.003 Å
• c: 13.3608 ± 0.0017 Å
• α: 90°
• β: 105.432 ± 0.007°
• γ: 90°
• Cell volume: 4131.4 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No