Information card for entry 1513876

Structure parameters

• Formula: C27 H27 Er N4 O3
• Calculated formula: C27 H27 Er N4 O3
• SMILES: [Er]123456Oc7c(C=[N]3CC[N]4(CC[N]5=Cc3ccccc3O1)CC[N]6=Cc1ccccc1O2)cccc7
• 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: 12.9479 ± 0.0005 Å
• b: 12.9479 ± 0.0005 Å
• c: 16.3112 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2368.18 ± 0.15 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No