Information card for entry 1549744

Structure parameters

• Chemical name: (η8-cyclooctatetraenyl)-tris(3,5-dimethyl-1-pyrazolyl)borate erbium
• Formula: C27 H38 B Er N6 O
• Calculated formula: C27 H38 B Er N6 O
• SMILES: [Er]123456789([n]%10n([BH](n%11[n]1c(cc%11C)C)n1[n]2c(cc1C)C)c(cc%10C)C)[CH]1=[CH]3[CH]6=[CH]8[CH]9=[CH]7[CH]5=[CH]41.O1CCCC1
• 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: 8.2903 ± 0.0012 Å
• b: 31.84 ± 0.005 Å
• c: 10.584 ± 0.003 Å
• α: 90°
• β: 102.02 ± 0.007°
• γ: 90°
• Cell volume: 2732.5 ± 1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No