Information card for entry 7011636

Structure parameters

• Formula: C59 H90 O9 P2 Pd S2
• Calculated formula: C59 H90 O9 P2 Pd S2
• SMILES: [Pd]12([P](C3CCCCC3)(C3CCCCC3)Cc3ccccc3C[P]1(C1CCCCC1)C1CCCCC1)C(c1ccccc1)[CH]2=C(/C=C/c1ccccc1)O.S(=O)(=O)(C)[O-].S(=O)(=O)(C)O.O1CCCC1.O1CCCC1
• 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: 14.422 ± 0.003 Å
• b: 15.236 ± 0.003 Å
• c: 15.695 ± 0.003 Å
• α: 72.45 ± 0.03°
• β: 85.34 ± 0.03°
• γ: 65.79 ± 0.02°
• Cell volume: 2995.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No