Information card for entry 7107142

Structure parameters

• Formula: C37 H55 N2 O2 P2 Rh
• Calculated formula: C37 H55 N2 O2 P2 Rh
• SMILES: c12c(cc(cc1)C)[P](C(C)C)(C(C)C)[Rh]13(c4ccccc4)(N2c2c(cc(cc2)C)[P]3(C(C)C)C(C)C)[O]=C(N(CC)CC)O1
• Title of publication: C-H and C-O oxidative addition in reactions of aryl carboxylates with a PNP pincer-ligated Rh(I) fragment
• Authors of publication: Yanjun Zhu; Dan A. Smith; David E. Herbert; Sylvain Gatard; Oleg V. Ozerov
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 218
• a: 10.718 ± 0.007 Å
• b: 18.395 ± 0.012 Å
• c: 18.871 ± 0.012 Å
• α: 90°
• β: 90.154 ± 0.008°
• γ: 90°
• Cell volume: 3721 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0642
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No