Information card for entry 7111319

Structure parameters

• Formula: C68 H61 Co F6 O2 P Pd S Sb
• Calculated formula: C68 H61 Co F6 O2 P Pd S Sb
• SMILES: [Pd]123([P](c4ccccc4)(c4ccccc4)[c]45[c]6([Co]789%10%114([cH]5[cH]7[cH]68)[C]4(=[C]%11([C]%10(=[C]94c4ccccc4)c4ccccc4)c4ccccc4)c4ccccc4)[S]1C(C)(C)C)[CH](=[CH]2C3c1ccccc1)c1ccccc1.CC(=O)OCC.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: First planar chiral bidentate ligand based on a (?5-cyclopentadienyl)(?4-cyclobutadiene) cobalt backbone: high efficiency in enantioselective palladium-catalyzed allylic substitutionsElectronic supplementary information (ESI) available: crystal data and experimental details. See http://www.rsc.org/suppdata/cc/b4/b405342g/
• Authors of publication: G�mez Array�s, Ram�n; Garc�a Manche�o, Olga; Carretero, Juan C.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 14
• Pages of publication: 1654 - 1655
• a: 41.0772 ± 0.0004 Å
• b: 15.8565 ± 0.0002 Å
• c: 21.8384 ± 0.0002 Å
• α: 90°
• β: 117.13 ± 0.001°
• γ: 90°
• Cell volume: 12659.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No