Information card for entry 4065141

Structure parameters

• Formula: C32 H32 Cl2 O9 P2 Pd
• Calculated formula: C32 H32 Cl2 O9 P2 Pd
• SMILES: C1COCCOCCOCCO[P]2(Oc3ccccc3c3ccccc3O2)[Pd](Cl)(Cl)[P]2(O1)Oc1ccccc1c1ccccc1O2
• Title of publication: Generally Applicable NMR Titration Methods for the Determination of Equilibrium Constants for Coordination Complexes: Syntheses and Characterizations of Metallacrown Ethers with α,ω-Bis(phosphite)-polyether Ligands and Determination of Equilibrium Binding Constants to Li+
• Authors of publication: Sheff, Justin T.; Lucius, Aaron L.; Owens, Sam B.; Gray, Gary M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5695
• a: 12.994 ± 0.003 Å
• b: 14.509 ± 0.003 Å
• c: 18.537 ± 0.004 Å
• α: 90°
• β: 105.2 ± 0.03°
• γ: 90°
• Cell volume: 3372.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No