Information card for entry 7041339

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)c1nccc(c1)C.P1([C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)c1nccc(c1)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: 16.3067 ± 0.0005 Å
• b: 12.0198 ± 0.0004 Å
• c: 7.7629 ± 0.0003 Å
• α: 90°
• β: 92.552 ± 0.002°
• γ: 90°
• Cell volume: 1520.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No