Information card for entry 1516271

Structure parameters

• Chemical name: compound 1Er
• Formula: C86 H82 Er N19 O2
• Calculated formula: C86 H82 Er N19 O2
• SMILES: c1ccc2c(c1)c1N=c3c4ccccc4c4[n]3[Er]35678(n1c2N=c1[n]3c(N=c2n5c(=N4)c3c2cccc3)c2c1cccc2)n1c2N=c3[n]8c(N=c4n7c(=Nc5[n]6c(=Nc1c1c2cccc1)c1c5cccc1)c1c4cccc1)c1c3cccc1.O=CN(C)C.O=CN(C)C.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: Spectroscopic determination of crystal field splittings in lanthanide double deckers
• Authors of publication: Marx, R.; Moro, F.; Dörfel, M.; Ungur, L.; Waters, M.; Jiang, S. D.; Orlita, M.; Taylor, J.; Frey, W.; Chibotaru, L. F.; van Slageren, J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3287
• a: 11.5308 ± 0.0009 Å
• b: 15.2909 ± 0.0012 Å
• c: 22.27 ± 0.0018 Å
• α: 92.524 ± 0.004°
• β: 95.122 ± 0.004°
• γ: 109.342 ± 0.004°
• Cell volume: 3678.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No