Information card for entry 7002048

Structure parameters

• Formula: C36 H33 Cl3 F3 N2 O3 P Pd S
• Calculated formula: C36 H33 Cl3 F3 N2 O3 P Pd S
• SMILES: C1(=[Pd]23(C[CH]2=[CH2]3)Cl)N(c2c(cccc2)N1c1c2ccccc2ccc1[P+](c1ccccc1)(c1ccccc1)C)C.C(Cl)Cl.C(S(=O)(=O)[O-])(F)(F)F
• 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: 11.1808 ± 0.001 Å
• b: 18.1687 ± 0.0012 Å
• c: 18.3719 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3732.1 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 9
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No