Information card for entry 7120484

Structure parameters

• Formula: C43 H45 F3 N O3 P2 Rh S3
• Calculated formula: C43 H45 F3 N O3 P2 Rh S3
• SMILES: [Rh]12(Sc3ccccc3[S]1C)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)([N]#CC)C#CCCCCC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Sulfur-directed carbon-sulfur bond cleavage for Rh-catalyzed regioselective alkynylthiolation of alkynes
• Authors of publication: Shibata, Takanori; Mitake, Akihito; Akiyama, Yosuke; Kanyiva, Kyalo Stephen
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.5 ± 0.003 Å
• b: 11.062 ± 0.003 Å
• c: 20.906 ± 0.006 Å
• α: 97.252 ± 0.007°
• β: 101.441 ± 0.007°
• γ: 112.006 ± 0.008°
• Cell volume: 2152.2 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.3003
• Weighted residual factors for all reflections included in the refinement: 0.3303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No