Information card for entry 4121349

Structure parameters

• Formula: C92 H95 Ce Li3 O17
• Calculated formula: C92 H95 Ce Li3 O17
• SMILES: [Ce]12345([O]6c7ccc8ccccc8c7c7c8ccccc8ccc7[O]1[Li]1([O]2c2ccc7ccccc7c2c2c7ccccc7ccc2[O]3[Li]2([O]4c4ccc3ccccc3c4c4c3ccccc3ccc4[O]5[Li]46[O](C)CC[O]4C)[O](C)CC[O]2C)[O](C)CC[O]1C)Oc1ccc(c2ccccc2)cc1.O(C)CCOC.O(C)CCOC
• 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: 15.6632 ± 0.0007 Å
• b: 19.7465 ± 0.0009 Å
• c: 26.1329 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8082.7 ± 0.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No