Information card for entry 4121344

Structure parameters

• Formula: C72 H72 Br Ce Li3 N6 O6
• Calculated formula: C72 H72 Br Ce Li3 N6 O6
• SMILES: c12ccc3ccccc3c2c2c3ccccc3ccc2[O]2[Ce]34(Br)([O]1[Li]15[NH](C)CC[NH]1C)([O]([Li]21[NH](C)CC[NH]1C)c1ccc2ccccc2c1c1c2ccccc2ccc1[O]41)[O](c2ccc4ccccc4c2c2c4ccccc4ccc2[O]35)[Li]12[NH](C)CC[NH]2C
• 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: 15.133 ± 0.0005 Å
• b: 15.133 ± 0.0005 Å
• c: 19.5974 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3886.7 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No