Information card for entry 7020759

Structure parameters

• Formula: C25 H40 Cl2 O3 P2 Pd
• Calculated formula: C25 H40 Cl2 O3 P2 Pd
• SMILES: [Pd]1([P](Cc2c([P]31[C@@]1(O[C@]4(O[C@](O[C@@]3(C4)C)(C1)C)C)C)cccc2)(C(C)(C)C)C(C)(C)C)(Cl)Cl.[Pd]1([P](Cc2c([P]31[C@]1(O[C@@]4(O[C@@](O[C@]3(C4)C)(C1)C)C)C)cccc2)(C(C)(C)C)C(C)(C)C)(Cl)Cl
• Title of publication: Interplay of bite angle and cone angle effects. A comparison between o-C6H4(CH2PR2)(PR'2) and o-C6H4(CH2PR2)(CH2PR'2) as ligands for Pd-catalysed ethene hydromethoxycarbonylation.
• Authors of publication: Fanjul, Tamara; Eastham, Graham; Floure, Joelle; Forrest, Sebastian J. K.; Haddow, Mairi F.; Hamilton, Alex; Pringle, Paul G.; Orpen, A. Guy; Waugh, Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 100 - 115
• a: 11.7707 ± 0.0011 Å
• b: 15.2847 ± 0.0014 Å
• c: 15.9116 ± 0.0015 Å
• α: 90°
• β: 103.716 ± 0.002°
• γ: 90°
• Cell volume: 2781 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No