Information card for entry 4121350

Structure parameters

• Formula: C81 H76 Ce Li3 N O11 S
• Calculated formula: C81 H76 Ce Li3 N O11 S
• SMILES: [Ce]12345([O]6c7ccc8ccccc8c7c7c8ccccc8ccc7[O]1[Li]([O]2c1ccc2ccccc2c1c1c2ccccc2ccc1[O]3[Li]([O]4c2c(c1c(cc2)cccc1)c1c2ccccc2ccc1[O]5[Li]6([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)N=C=S
• 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: 25.0846 ± 0.0012 Å
• b: 11.535 ± 0.0005 Å
• c: 28.3393 ± 0.0013 Å
• α: 90°
• β: 111.048 ± 0.002°
• γ: 90°
• Cell volume: 7652.9 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No