Information card for entry 4131276

Structure parameters

• Formula: C39 H29 Al Cl3 N3 P2 Pd
• Calculated formula: C39 H29 Al Cl3 N3 P2 Pd
• SMILES: [Pd]12([Al]34(Cl)(Cl)[n]5c([P]1(c1ccccc1)c1ccccc1)cccc5c1[n]3c(ccc1)c1[n]4c([P]2(c2ccccc2)c2ccccc2)ccc1)Cl
• 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: 23.6164 ± 0.0003 Å
• b: 22.668 ± 0.0003 Å
• c: 36.3526 ± 0.0004 Å
• α: 90°
• β: 104.873 ± 0.0012°
• γ: 90°
• Cell volume: 18808.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No