Information card for entry 4121345

Structure parameters

• Formula: C72 H72 Ce Cl Li3 N6 O6
• Calculated formula: C72 H72 Ce Cl Li3 N6 O6
• SMILES: [Ce]12345(Cl)[O]6c7ccc8ccccc8c7c7c8ccccc8ccc7[O]1[Li]1([O]2c2ccc7ccccc7c2c2c7ccccc7ccc2[O]3[Li]2([O]4c3ccc4ccccc4c3c3c4ccccc4ccc3[O]5[Li]36[NH](CC[NH]3C)C)[NH](CC[NH]2C)C)[NH](CC[NH]1C)C
• 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: 15.1153 ± 0.0007 Å
• b: 29.8987 ± 0.0014 Å
• c: 17.6866 ± 0.0007 Å
• α: 90°
• β: 105.789 ± 0.002°
• γ: 90°
• Cell volume: 7691.5 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No