Information card for entry 1532496

Structure parameters

• Formula: C65 H64 B F24 I P2 Pd
• Calculated formula: C65 H64 B F24.009 I P2 Pd
• SMILES: I[Pd]12=C(c3c([P]1(C(C)C)C(C)C)cc(C(C)(C)C)cc3)c1c([P]2(C(C)C)C(C)C)cc(cc1)C(C)(C)C.FC(F)(F)c1cc(cc(c1)[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)C(F)(F)F
• 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: 14.0602 ± 0.0006 Å
• b: 28.6171 ± 0.0012 Å
• c: 16.9031 ± 0.0007 Å
• α: 90°
• β: 92.0331 ± 0.0016°
• γ: 90°
• Cell volume: 6796.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No