Information card for entry 4082062

Structure parameters

• Formula: C66 H80 Li2 O12 P2 Pd2 S2
• Calculated formula: C66 H80 Li2 O12 P2 Pd2 S2
• SMILES: C[Pd]12[O]=C(c3c4ccccc4cc4ccccc34)O[Li]3([O]=S(=[O][Li]4(OC(c5c6ccccc6cc6ccccc56)=[O][Pd]5(C)OS(=[O]3)(=[O]4)c3c(cc(cc3)C)[P]5(C(C)C)C(C)C)[O]3CCCC3)(c3c(cc(cc3)C)[P]2(C(C)C)C(C)C)O1)[O]1CCCC1
• Title of publication: Comparative Reactivity of Zr‒ and Pd‒Alkyl Complexes with Carbon Dioxide
• Authors of publication: Lau, Ka-Cheong; Petro, Benjamin J.; Bontemps, Sébastien; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 6895
• a: 13.976 ± 0.003 Å
• b: 21.636 ± 0.004 Å
• c: 26.011 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7865 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No