Information card for entry 7111318

Structure parameters

• Formula: C49 H42 Cl2 Co P Pd S
• Calculated formula: C49 H42 Cl2 Co P Pd S
• SMILES: [c]123[c]4([cH]5[cH]6[cH]1[Co]1782456[C]2(=[C]1([C]7(=[C]82c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd](Cl)(Cl)[S]3C(C)(C)C
• 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: 13.2114 ± 0.0001 Å
• b: 17.1528 ± 0.0002 Å
• c: 17.744 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4021.01 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No