Information card for entry 4117460

Structure parameters

• Formula: C76 H50 B F24 O P2 Rh
• Calculated formula: C76 H50 B F24 O P2 Rh
• SMILES: [Rh]123456([P](c7c(Oc8c([P]1(c1ccccc1)c1ccccc1)cccc8)cccc7)(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[cH]4[cH]5[c]61C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Aryl Methyl Sulfides as Substrates for Rhodium-Catalyzed Alkyne Carbothiolation: Arene Functionalization with Activating Group Recycling
• Authors of publication: Joel F. Hooper; Adrian B. Chaplin; Carlos González-Rodríguez; Amber L. Thompson; Andrew S. Weller; Michael C. Willis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2906 - 2909
• a: 13.8935 ± 0.0004 Å
• b: 13.9569 ± 0.0004 Å
• c: 18.8869 ± 0.0005 Å
• α: 106.288 ± 0.002°
• β: 99.363 ± 0.002°
• γ: 92.169 ± 0.002°
• Cell volume: 3455.04 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.1827
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9882
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No