Information card for entry 4077453

Structure parameters

• Formula: C120 H138 Nd2 O24
• Calculated formula: C120 H138 Nd2 O24
• SMILES: [Nd]12345([O]=C(O[Nd]67([O]=C(O1)[C@@H](CC)c1ccccc1)([O]3C(=[O]2)[C@H](CC)c1ccccc1)([O]=C([O]46)[C@@H](CC)c1ccccc1)(OC(=[O]7)[C@H](CC)c1ccccc1)([O]=C(O)[C@@H](CC)c1ccccc1)[O]=C(O)[C@@H](CC)c1ccccc1)[C@H](CC)c1ccccc1)(OC(=[O]5)[C@@H](CC)c1ccccc1)([O]=C(O)[C@H](CC)c1ccccc1)[O]=C(O)[C@H](CC)c1ccccc1.OC(=O)[C@H](CC)c1ccccc1.OC(=O)[C@@H](CC)c1ccccc1
• Title of publication: Lanthanide Carboxylate Precursors for Diene Polymerization Catalysis: Syntheses, Structures, and Reactivity with Et2AlCl
• Authors of publication: Evans, William J.; Giarikos, Dimitrios G.; Ziller, Joseph W.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5751
• a: 15.8618 ± 0.0007 Å
• b: 18.118 ± 0.0008 Å
• c: 22.1074 ± 0.001 Å
• α: 100.144 ± 0.001°
• β: 91.918 ± 0.001°
• γ: 114.985 ± 0.001°
• Cell volume: 5627.2 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No