Information card for entry 7041340

Structure parameters

• Formula: C16 H22 N O3 P
• Calculated formula: C16 H22 N O3 P
• SMILES: P1([C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)c1nc(ccc1)C.P1([C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C)c1nc(ccc1)C
• 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: 8.0709 ± 0.0008 Å
• b: 9.29 ± 0.0009 Å
• c: 11.0652 ± 0.001 Å
• α: 78.954 ± 0.007°
• β: 84.366 ± 0.007°
• γ: 76.677 ± 0.007°
• Cell volume: 791.1 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No