Information card for entry 4131277

Structure parameters

• Formula: C42 H36 Cl3 Ga N4 O P2 Pd
• Calculated formula: C42 H36 Cl3 Ga N4 O P2 Pd
• SMILES: [Ga]123([Pd]4(Cl)[P](c5[n]1c(ccc5)c1[n]2c(ccc1)c1[n]3c([P]4(c2ccccc2)c2ccccc2)ccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.N(C)(C)C=O
• Title of publication: Synthesis, Structure, and Catalysis of Palladium Complexes Bearing a Group 13 Metalloligand: Remarkable Effect of an Aluminum-Metalloligand in Hydrosilylation of CO₂.
• Authors of publication: Takaya, Jun; Iwasawa, Nobuharu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6074 - 6077
• a: 15.6604 ± 0.0007 Å
• b: 15.4147 ± 0.0007 Å
• c: 17.6596 ± 0.0007 Å
• α: 90°
• β: 100.425 ± 0.004°
• γ: 90°
• Cell volume: 4192.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No