Information card for entry 7010315

Structure parameters

• Formula: C31 H38 Cl N2 O4 P Pd S
• Calculated formula: C31 H38 Cl N2 O4 P Pd S
• SMILES: [Pd]12(c3ccc4ccccc4c3[C@@H]([N]1(C)C)C)[P@]1(c3ccccc3)[C@H]3C(=C([C@@H]1[C@H](C3)C(N(C)C)=[S]2)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Coordination chemistry, reactivities, and stereoelectronic properties of chelating phosphine ligands containing thioamide substituents
• Authors of publication: Leung, Pak-Hing; Qin, Ying; He, Guosen; Mok, K. F.; Vittal, Jagadese J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 309
• a: 10.7346 ± 0.0002 Å
• b: 14.3998 ± 0.0003 Å
• c: 20.3434 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3144.6 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.0891
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No