Information card for entry 4515463

Structure parameters

• Formula: C28 H47 B O8 P2 Pd
• Calculated formula: C28 H47 B O8 P2 Pd
• SMILES: [Pd]12([P](C(C)(C)C)(C(C)(C)C)Cc3cccc(c23)C[P]1(C(C)(C)C)C(C)(C)C)[O]=CO[B](OC=O)(OC=O)OC=O
• Title of publication: Controlling Selectivity in the Hydroboration of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Oxidation Levels
• Authors of publication: Espinosa, Matthew R.; Charboneau, David J.; Garcia de Oliveira, André; Hazari, Nilay
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 301
• a: 26.0162 ± 0.0011 Å
• b: 11.1134 ± 0.0004 Å
• c: 23.2857 ± 0.001 Å
• α: 90°
• β: 108.358 ± 0.004°
• γ: 90°
• Cell volume: 6389.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No