Information card for entry 1513878

Structure parameters

• Common name: Erbium-5-chlorotrensal
• Formula: C27 H24 Cl3 Er N4 O3
• Calculated formula: C27 H24 Cl3 Er N4 O3
• SMILES: [Er]123456[N](CC[N]5(CC[N]4=Cc4c(O3)ccc(Cl)c4)CC[N]6=Cc3c(O2)ccc(Cl)c3)=Cc2c(O1)ccc(Cl)c2
• Title of publication: Modifying the properties of 4f single-ion magnets by peripheral ligand functionalisation
• Authors of publication: Pedersen, Kasper S.; Ungur, Liviu; Sigrist, Marc; Sundt, Alexander; Schau-Magnussen, Magnus; Vieru, Veacheslav; Mutka, Hannu; Rols, Stephane; Weihe, Høgni; Waldmann, Oliver; Chibotaru, Liviu F.; Bendix, Jesper; Dreiser, Jan
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1650
• a: 12.5689 ± 0.0004 Å
• b: 15.0967 ± 0.0005 Å
• c: 14.9942 ± 0.0005 Å
• α: 90°
• β: 109.98 ± 0.001°
• γ: 90°
• Cell volume: 2673.89 ± 0.15 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 6
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No