Information card for entry 7011635

Structure parameters

• Formula: C34 H66 O8 P2 Pd S2
• Calculated formula: C27 H54 O9 P2 Pd S3
• SMILES: [Pd]12(OS(=[O]2)(=O)C)[P](Cc2ccccc2C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C.S(=O)(=O)(O)C
• Title of publication: Synthesis and reactivity of palladium hydrido-solvento complexes, including a key intermediate in the catalytic methoxycarbonylation of ethene to methyl propanoate
• Authors of publication: Clegg, William; Eastham, Graham R.; Elsegood, Mark R. J.; Heaton, Brian T.; Iggo, Jonathan A.; Tooze, Robert P.; Whyman, Robin; Zacchini, Stefano
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 3300
• a: 11.87 ± 0.02 Å
• b: 15.41 ± 0.007 Å
• c: 11.168 ± 0.006 Å
• α: 109.17 ± 0.04°
• β: 108.21 ± 0.07°
• γ: 72.06 ± 0.06°
• Cell volume: 1784 ± 3 ų
• Cell temperature: 153.2 K
• Ambient diffraction temperature: 153.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0488
• Goodness-of-fit parameter for all reflections: 1.701
• Goodness-of-fit parameter for significantly intense reflections: 1.701
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No