Information card for entry 7002051

Structure parameters

• Formula: C43 H41 Cl2 F3 N3 O3 P Pd S
• Calculated formula: C43 H41 Cl2 F3 N3 O3 P Pd S
• SMILES: C12N(c3c(cccc3)N1c1c3ccccc3ccc1[P+](c1ccccc1)(c1ccccc1)C[Pd]1=2c2ccccc2[C@H](C)[N]1(C)C)C.C(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Atropochiral (C,C)-chelating NHC-ylide ligands: synthesis and resolution of palladium(ii) complexes thereof
• Authors of publication: Abdellah, Ibrahim; Debono, Nathalie; Canac, Yves; Duhayon, Carine; Chauvin, Remi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7196
• a: 12.2369 ± 0.0002 Å
• b: 16.1127 ± 0.0003 Å
• c: 20.5946 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4060.63 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 9
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No