Information card for entry 1532501

Structure parameters

• Formula: C44 H67 F3 O4 P2 Pd S2
• Calculated formula: C44 H67 F3 O4 P2 Pd S2
• SMILES: [Pd]12([P](c3c(C2(Sc2ccccc2)c2c([P]1(C(C)C)C(C)C)cc(C(C)(C)C)cc2)ccc(C(C)(C)C)c3)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F.O(CC)CC
• Title of publication: Redox-induced umpolung of transition metal carbenes
• Authors of publication: Cui, Peng; Iluc, Vlad M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7343
• a: 14.0266 ± 0.0006 Å
• b: 15.2323 ± 0.0006 Å
• c: 21.3735 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4566.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No