Information card for entry 1551401

Structure parameters

• Formula: C66 H76 Cl12 N6 O2 P2 Sb2 Se2
• Calculated formula: C56 H60 Cl12 N6 P2 Sb2 Se2
• 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: 12.005 ± 0.0006 Å
• b: 12.2783 ± 0.0006 Å
• c: 14.5779 ± 0.0007 Å
• α: 67.081 ± 0.002°
• β: 73.258 ± 0.002°
• γ: 88.706 ± 0.002°
• Cell volume: 1885.47 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No