Information card for entry 4122786

Structure parameters

• Common name: (POCOP)Rh(SPh2)
• Formula: C30 H41 O2 P2 Rh S
• Calculated formula: C30 H41 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)[S](c1ccccc1)c1ccccc1
• 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: 11.742 ± 0.002 Å
• b: 21.333 ± 0.004 Å
• c: 12.042 ± 0.002 Å
• α: 90°
• β: 100.23 ± 0.002°
• γ: 90°
• Cell volume: 2968.5 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No