Information card for entry 7107143

Structure parameters

• Formula: C39 H50 N O2 P2 Rh
• Calculated formula: C39 H50 N O2 P2 Rh
• SMILES: c12c(cc(cc1)C)[P](C(C)C)(C(C)C)[RhH]13(c4c(cccc4)C(=[O]1)Oc1ccccc1)N2c1c(cc(cc1)C)[P]3(C(C)C)C(C)C
• 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: 11.31 ± 0.02 Å
• b: 16.45 ± 0.03 Å
• c: 20.03 ± 0.04 Å
• α: 90°
• β: 101.65 ± 0.02°
• γ: 90°
• Cell volume: 3650 ± 12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No