Information card for entry 4518119

Structure parameters

• Formula: C47 H51 Al Cl4 N5 O4 P2 Rh
• Calculated formula: C47 H51 Al Cl4 N5 O4 P2 Rh
• SMILES: [Rh]123([Al]45([Cl]1)(Cl)[n]1c([P]2(c2ccccc2)c2ccccc2)cccc1c1[n]4c(ccc1)c1[n]5c([P]3(c2ccccc2)c2ccccc2)ccc1)Cl.[Cl-].C(=O)N(C)C.C(=O)N(C)C.CO.CO
• Title of publication: Rhodium-Catalyzed Chemoselective Hydrosilylation of Nitriles to an Imine Oxidation Level Enabled by a Pincer-type Group 13 Metallylene Ligand
• Authors of publication: Takaya, Jun; Ogawa, Koki; Nakaya, Ryota; Iwasawa, Nobuharu
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 12223 - 12228
• a: 15.4262 ± 0.0003 Å
• b: 17.0323 ± 0.0003 Å
• c: 19.6403 ± 0.0004 Å
• α: 90°
• β: 111.781 ± 0.003°
• γ: 90°
• Cell volume: 4791.96 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No