Information card for entry 1556309

Structure parameters

• Formula: C19 H26 Cl O3 P Pd
• Calculated formula: C19 H26 Cl O3 P Pd
• SMILES: [Pd]12(Cl)([P]3([C@]4(O[C@]5(C[C@@]3(O[C@@](C4)(O5)C)C)C)C)c3ccccc3)[CH2]=[CH]1C2.[Pd]12(Cl)([P]3([C@@]4(O[C@@]5(C[C@]3(O[C@](C4)(O5)C)C)C)C)c3ccccc3)[CH2]=[CH]1C2
• 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: 7.8175 ± 0.0016 Å
• b: 16.296 ± 0.003 Å
• c: 16.654 ± 0.003 Å
• α: 100.4 ± 0.03°
• β: 100.58 ± 0.03°
• γ: 102.97 ± 0.03°
• Cell volume: 1977.2 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No