Information card for entry 1549742

Structure parameters

• Chemical name: (η8-cyclooctatetraenyl)-bis(tetrahydrofuran)-erbium-iodide
• Formula: C16 H24 Er I O2
• Calculated formula: C16 H24 Er I O2
• SMILES: [Er]1234567(I)([O]8CCCC8)([O]8CCCC8)[CH]8=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]18
• Title of publication: Metal-ligand pair anisotropy in a series of mononuclear Er-COT complexes.
• Authors of publication: Hilgar, J. D.; Bernbeck, M. G.; Flores, B. S.; Rinehart, J. D.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 36
• Pages of publication: 7204 - 7209
• a: 8.4793 ± 0.0007 Å
• b: 9.3962 ± 0.0007 Å
• c: 22.2154 ± 0.0017 Å
• α: 90°
• β: 97.496 ± 0.004°
• γ: 90°
• Cell volume: 1754.8 ± 0.2 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No