Information card for entry 4121353

Structure parameters

• Formula: C114.5 H104 Ce Li3 O12 P2
• Calculated formula: C114.5 H104 Ce Li3 O12 P2
• SMILES: [Ce]12345([O]7c8ccc9ccccc9c8c8c9ccccc9ccc8[O]1[Li]([O]2c1ccc2ccccc2c1c1c2ccccc2ccc1[O]3[Li]([O]4c1ccc2ccccc2c1c1c2ccccc2ccc1[O]5[Li]7([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.CCCCC
• Title of publication: Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework
• Authors of publication: Jerome R. Robinson; Zachary Gordon; Corwin H. Booth; Patrick J. Carroll; Patrick J. Walsh; Eric J. Schelter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19016 - 19024
• a: 14.46 ± 0.002 Å
• b: 14.456 ± 0.002 Å
• c: 25.908 ± 0.004 Å
• α: 86.959 ± 0.006°
• β: 84.638 ± 0.006°
• γ: 68.076 ± 0.005°
• Cell volume: 5001 ± 1.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No