Information card for entry 4082060

Structure parameters

• Formula: C46 H84 Li2 O10 P2 Pd2 S2
• Calculated formula: C46 H84 Li2 O10 P2 Pd2 S2
• SMILES: c12ccc(cc1[P](C(C)C)(C(C)C)[Pd](C)(C)[O]=S12O[Li]([O]2CCCC2)([O]2CCCC2)[O]=S2(c3ccc(cc3[P](C(C)C)(C(C)C)[Pd](C)(C)[O]=2)C)O[Li]([O]=1)([O]1CCCC1)[O]1CCCC1)C
• 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: 11.064 ± 0.005 Å
• b: 17.858 ± 0.008 Å
• c: 14.97 ± 0.005 Å
• α: 90°
• β: 117.41 ± 0.02°
• γ: 90°
• Cell volume: 2625.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1154
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No