Information card for entry 4122784

Structure parameters

• Common name: (POCOP)Rh(Na)(SPh)
• Formula: C24 H36 Na O2 P2 Rh S
• Calculated formula: C24 H36 Na O2 P2 Rh S
• SMILES: [Rh]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)Sc1ccccc1.[Na+]
• Title of publication: A Well-Defined (POCOP)Rh Catalyst for the Coupling of Aryl Halides with Thiols.
• Authors of publication: Timpa, Samuel D.; Pell, Christopher J.; Ozerov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14772 - 14779
• a: 11.75 ± 0.003 Å
• b: 10.503 ± 0.002 Å
• c: 22.465 ± 0.005 Å
• α: 90°
• β: 105.16°
• γ: 90°
• Cell volume: 2675.9 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No