Information card for entry 7021832

Structure parameters

• Formula: C54 H53 Er2 N4 O10
• Calculated formula: C54 H53 Er2 N4 O10
• SMILES: [Er]12345([O]6[Er]789([O]1c1ccccc1C=[N]5c1ccccc1[N]2=Cc1ccccc16)(Oc1ccccc1C=[N]9c1ccccc1[N]7=Cc1ccccc1O8)O)(OC(=CC(=[O]3)C)C)[O]=C(C)C=C(O4)C.O(CC)CC
• Title of publication: Series of dinuclear and tetranuclear lanthanide clusters encapsulated by salen-type and β-diketionate ligands: single-molecule magnet and fluorescence properties.
• Authors of publication: Sun, Wen-Bin; Han, Bing-Lu; Lin, Po-Heng; Li, Hong-Feng; Chen, Peng; Tian, Yong-Mei; Murugesu, Muralee; Yan, Peng-Fei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13397 - 13403
• a: 16.0195 ± 0.0015 Å
• b: 19.6394 ± 0.0018 Å
• c: 16.227 ± 0.0015 Å
• α: 90°
• β: 90.722 ± 0.002°
• γ: 90°
• Cell volume: 5104.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No