Information card for entry 7028472

Structure parameters

• Formula: C40 H78 Ce Li O6 Si4
• Calculated formula: C40 H78 Ce Li O6 Si4
• SMILES: [Ce]123456789%10%11%12%13%14([C]%15([Si](C)(C)C)=[CH]1[CH]2=[C]%11([Si](C)(C)C)[CH]3=[CH]%12[CH]4=[CH]5%15)[CH]1=[C]%13([Si](C)(C)C)[CH]%10=[CH]9[CH]%14=[CH]8[C]7([Si](C)(C)C)=[CH]61.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Structural and magnetic conformation of a cerocene [Ce(COT'')2](-) exhibiting a uniconfigurational f(1) ground state and slow-magnetic relaxation.
• Authors of publication: Le Roy, Jennifer J.; Korobkov, Ilia; Kim, Jee Eon; Schelter, Eric J.; Murugesu, Muralee
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 2737 - 2740
• a: 11.744 ± 0.004 Å
• b: 12.376 ± 0.004 Å
• c: 18.533 ± 0.006 Å
• α: 99.15 ± 0.007°
• β: 102.147 ± 0.007°
• γ: 98.922 ± 0.006°
• Cell volume: 2549.7 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No