Information card for entry 1556310

Structure parameters

• Formula: C22 H32 Cl O4 P Pd
• Calculated formula: C22 H32 Cl O4 P Pd
• SMILES: [Pd]12(Cl)([P]3([C@]4(O[C@]5(C[C@@]3(O[C@@](C4)(O5)C)C)C)C)Oc3c(cc(cc3C)C)C)C[CH]1=[CH2]2.[Pd]12(Cl)([P]3([C@@]4(O[C@@]5(C[C@]3(O[C@](C4)(O5)C)C)C)C)Oc3c(cc(cc3C)C)C)C[CH]1=[CH2]2
• Title of publication: Application of palladium (trioxo-adamantyl cage phosphine)chloride complexes as catalysts for the alkoxycarbonylation of styrene; Pd catalysed tert-butoxycarbonylation of styrene
• Authors of publication: Fuentes, José A.; Slawin, Alexandra M. Z.; Clarke, Matthew L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 715
• a: 9.552 ± 0.003 Å
• b: 15.094 ± 0.004 Å
• c: 16.038 ± 0.004 Å
• α: 90°
• β: 100.126 ± 0.007°
• γ: 90°
• Cell volume: 2276.3 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No