Information card for entry 7030433

Structure parameters

• Formula: C48 H39 I O3 P2 Pd
• Calculated formula: C48 H39 I O3 P2 Pd
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd](c1ccccc1Oc1cc(=O)oc(c1)C)(I)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Pd-catalysed regioselective C-H functionalisation of 2-pyrones.
• Authors of publication: Burns, Michael J.; Thatcher, Robert J.; Taylor, Richard J. K.; Fairlamb, Ian J. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10391 - 10400
• a: 10.2109 ± 0.0005 Å
• b: 11.8937 ± 0.0006 Å
• c: 34.1332 ± 0.0017 Å
• α: 90°
• β: 93.034 ± 0.001°
• γ: 90°
• Cell volume: 4139.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No