Information card for entry 1551400

Structure parameters

• Formula: C68 H53 B Cl4 F24 N3 P S2
• Calculated formula: C68 H53 B Cl4 F24 N3 P S2
• SMILES: [B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1(ccccc1)SSP1(=[N+](c2c(c3ccccc3cc2)c2c(N1C)ccc1c2cccc1)C)N(C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes
• Authors of publication: Scott E. Denmark; Eduard Hartmann; David J. P. Kornfilt; Hao Wang
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 1056 - 1064
• a: 14.37 ± 0.002 Å
• b: 15.135 ± 0.002 Å
• c: 19.376 ± 0.003 Å
• α: 76.883 ± 0.002°
• β: 70.416 ± 0.002°
• γ: 65.366 ± 0.002°
• Cell volume: 3590.2 ± 0.9 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 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: 0.1075
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No