Information card for entry 1513877

Structure parameters

• Formula: C30 H30 Er I3 N4 O3
• Calculated formula: C30 H30 Er I3 N4 O3
• SMILES: [Er]123456Oc7c(cc(cc7I)C)C=[N]4CC[N]3(CC[N]5=Cc3cc(cc(I)c3O1)C)CC[N]6=Cc1cc(cc(I)c1O2)C
• 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: 13.0245 Å
• b: 13.0245 Å
• c: 11.15 ± 0.08 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1638 ± 12 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1027
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No