Information card for entry 7041342

Structure parameters

• Formula: C16 H19 F3 N O3 P
• Calculated formula: C16 H19 F3 N O3 P
• SMILES: P1([C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C)c1nc(ccc1)C(F)(F)F.P1([C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)c1nc(ccc1)C(F)(F)F
• Title of publication: 2-Pyridyl substituents enhance the activity of palladium-phospha-adamantane catalysts for the methoxycarbonylation of phenylacetylene.
• Authors of publication: Shuttleworth, Timothy A.; Miles-Hobbs, Alexandra M; Pringle, Paul G.; Sparkes, Hazel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 125 - 137
• a: 35.1058 ± 0.0014 Å
• b: 7.3422 ± 0.0003 Å
• c: 13.5142 ± 0.0006 Å
• α: 90°
• β: 105.839 ± 0.003°
• γ: 90°
• Cell volume: 3351.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No