Information card for entry 7011305

Structure parameters

• Common name: [Ce3(otBu)10(NO3)].hexane
• Formula: C46 H104 Ce3 N O13
• Calculated formula: C46 H90 Ce3 N O13
• SMILES: [Ce]1234([O](C(C)(C)C)[Ce]56([O](C(C)(C)C)[Ce]([O]3C(C)(C)C)([O]45C(C)(C)C)([O]16C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)ON(=O)=[O]2.CCCCCC
• Title of publication: First mixed valence cerium‒organic trinuclear cluster [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure and density functional calculations
• Authors of publication: Gun'ko, Yurii K.; Elliott, Simon D.; Hitchcock, Peter B.; Lappert, Michael F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1852
• a: 18.266 ± 0.002 Å
• b: 17.094 ± 0.003 Å
• c: 19.994 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.01°
• γ: 90°
• Cell volume: 6020.5 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.1019
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No