Information card for entry 7005135

Structure parameters

• Formula: C20 H22 Cl2 N O3 P Pd
• Calculated formula: C20 H22 Cl2 N O3 P Pd
• SMILES: [Pd]1(Cl)(Cl)[P]2(OC(C3OCC([N]1=3)(C)C)(C)C)Oc1ccccc1c1ccccc21
• Title of publication: Phosphinito- and phosphonito-oxazoline Pd(II) complexes as CO/ethylene insertion intermediates: synthesis and structural characterization.
• Authors of publication: Agostinho, Magno; Braunstein, Pierre; Welter, Richard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 7
• Pages of publication: 759 - 770
• a: 8.785 ± 0.001 Å
• b: 28.238 ± 0.003 Å
• c: 9.672 ± 0.001 Å
• α: 90°
• β: 114.84 ± 0.05°
• γ: 90°
• Cell volume: 2177.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No