Information card for entry 1542929

Structure parameters

• Formula: C97 H112 Ce Li3 O14
• Calculated formula: C97 H112 Ce Li3 O14
• SMILES: [Ce]123([O](c4c(c5ccccc5cc4)c4c5ccccc5ccc4[O]1[Li]1([O]4CCCC4)[O]4CCCC4)[Li]4([O]5CCCC5)[O]5CCCC5)([O]1c1ccc5c(c1c1c6ccccc6ccc1[O]21)cccc5)[O]4c2c(c4c(cc2)cccc4)c2c([O]3[Li]1([O]1CCCC1)[O]1CCCC1)ccc1c2cccc1.O1CCCC1.O1CCCC1.CCCCC
• Title of publication: The role of dynamic ligand exchange in the oxidation chemistry of cerium(iii)
• Authors of publication: Robinson, Jerome R.; Qiao, Yusen; Gu, Jun; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4537
• a: 15.6917 ± 0.0012 Å
• b: 16.7884 ± 0.0006 Å
• c: 18.8233 ± 0.0007 Å
• α: 111.706 ± 0.002°
• β: 103.016 ± 0.002°
• γ: 97.558 ± 0.003°
• Cell volume: 4360.6 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No