Information card for entry 7056498

Structure parameters

• Formula: C126 H91 Er3 N14 O16
• Calculated formula: C126 H89 Er3 N14 O16
• SMILES: [Er]123456([O]7[Er]89%10%11(ON(=[O]%11)=O)(Oc%11ccc%12c(cccc%12)c%11C=[N]8c8c(cccc8)[N]%10=Cc8c%10c(cccc%10)ccc8O9)[O]1c1ccc8ccccc8c1C=[N]5c1c(cccc1)[N]6=Cc1c5c(cccc5)ccc17)[O]1[Er]5678([O]=N(=O)O5)([O]3c3c(c5ccccc5cc3)C=[N]2c2c(cccc2)[N]4=Cc2c1ccc1ccccc12)Oc1c(c2ccccc2cc1)C=[N]8c1c(cccc1)[N]6=Cc1c2ccccc2ccc1O7.[NH3+]c1ncccc1.Nc1ncccc1.o1cccc1.O
• Title of publication: Double decker luminescent Ytterbium and Erbium SMMs with symmetric and asymmetric Schiff base ligands
• Authors of publication: Gholizadeh Dogaheh, Samira; Khanmohammadi, Hamid; Sañudo, E. Carolina
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 10101 - 10111
• a: 13.5774 ± 0.0017 Å
• b: 25.425 ± 0.003 Å
• c: 30.838 ± 0.004 Å
• α: 90°
• β: 102.553 ± 0.008°
• γ: 90°
• Cell volume: 10391 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1453
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No