Information card for entry 7056495

Structure parameters

• Formula: C84 H58 Er2 N6 O8
• Calculated formula: C84 H54 Er2 N6 O8
• SMILES: [Er]123456([O]7[Er]89%10([O]2c2ccc%11c(c2C=[N]6c2ccccc2[N]3=Cc2c7ccc3c2cccc3)cccc%11)(Oc2c(C=[N]8c3c([N]%10=Cc6c(O9)ccc7c6cccc7)cccc3)c3c(cc2)cccc3)[OH2])Oc2ccc3c(c2C=[N]4c2ccccc2[N]5=Cc2c(O1)ccc1c2cccc1)cccc3.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: 10.5031 ± 0.0008 Å
• b: 18.0711 ± 0.0013 Å
• c: 18.3906 ± 0.0013 Å
• α: 66.8 ± 0.003°
• β: 73.533 ± 0.004°
• γ: 85.947 ± 0.004°
• Cell volume: 3073.4 ± 0.4 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: 0.0467
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No