Information card for entry 7001660

Structure parameters

• Formula: C56 H86 Li N6 O3 Y
• Calculated formula: C56 H86 Li N6 O3 Y
• SMILES: [Y]12345(Oc6c(cc(cc6[C@H](N2c2cccc[n]2[Li]2[O]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)[C@H](N4c1cccc[n]51)[N]2(C(C)C)C(C)C)[N]3(C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1.[Y]12345(Oc6c(cc(cc6[C@@H](N2c2cccc[n]2[Li]2[O]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)[C@@H](N4c1cccc[n]51)[N]2(C(C)C)C(C)C)[N]3(C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1
• Title of publication: Migration of amide to imine group of lanthanide Schiff base complexes: effect of amido group
• Authors of publication: Qin, Duwei; Han, Fubin; Yao, Yingming; Zhang, Yong; Shen, Qi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 28
• Pages of publication: 5535 - 5541
• a: 10.236 ± 0.002 Å
• b: 24.703 ± 0.006 Å
• c: 21.836 ± 0.005 Å
• α: 90°
• β: 93.411 ± 0.004°
• γ: 90°
• Cell volume: 5512 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No