Information card for entry 2214535

Structure parameters

• Chemical name: 1,3-Diisopropylimidazolium bis(cyclooctatetraenyl)erbate(III)
• Formula: C27 H37 Er N2
• Calculated formula: C27 H37 Er N2
• SMILES: [Er]123456789%10%11%12%13%14([CH]%15=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%15)[CH]1=[CH]8[CH]9=[CH]%10[CH]%11=[CH]%12[CH]%13=[CH]%141.n1(c[n+](c(c1C)C)C(C)C)C(C)C
• Title of publication: 1,3-Diisopropylimidazolium bis(cyclooctatetraenyl)erbate(III)
• Authors of publication: Jones, Peter G.; Hrib, Cristian G.; Panda, Tarun K.; Tamm, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2059 - m2060
• a: 12.7879 ± 0.0012 Å
• b: 8.7333 ± 0.0008 Å
• c: 21.531 ± 0.002 Å
• α: 90°
• β: 94.1 ± 0.003°
• γ: 90°
• Cell volume: 2398.4 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes