Information card for entry 1549741

Structure parameters

• Chemical name: (η8-cyclooctatetraenyl)-bis(acetonitrile)-erbium-iodide
• Formula: C12 H14 Er I N2
• Calculated formula: C12 H14 Er I N2
• SMILES: [Er]1234567(I)([N]#CC)([N]#CC)[CH]8=[CH]6[CH]1=[CH]3[CH]5=[CH]2[CH]4=[CH]78
• 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: 10.7394 ± 0.0011 Å
• b: 10.7693 ± 0.001 Å
• c: 12.2067 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.8 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No