Information card for entry 7059600

Structure parameters

• Formula: C111 H109 N6 O24 Tb3
• Calculated formula: C106 H89 N6 O19 Tb3
• SMILES: [Tb]123456([O]7[Tb]89%10%11([O]=C(c%12ccccc%12)C=C(O9)c9ccccc9)([O]=C(C=C(O8)c8ccccc8)c8ccccc8)OCc8[n]%10c(C(N[N]4=Cc4c([O]1[Tb]19%10%12([O]=C(C=C(c%13ccccc%13)O%10)c%10ccccc%10)([O]=C(C=C(O1)c1ccccc1)c1ccccc1)[O]2=C(N[N]5=Cc1ccccc71)c1[n]9c(CO%12)ccc1)cccc4)=[O]6%11)ccc8)OC(=CC(=[O]3)c1ccccc1)c1ccccc1.OC.OC.CO
• Title of publication: Construction of a family of Ln3 clusters using multidentate Schiff base and β-diketonate ligands: fluorescence properties, magnetocaloric effect and slow magnetic relaxation
• Authors of publication: Wang, Wen-Min; Gao, Yu; Yue, Rong-Xin; Qiao, Na; Wang, Dan-Tong; Shi, Ying; Zhang, Huan; Cui, Jian-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 9230 - 9237
• a: 25.1172 ± 0.0019 Å
• b: 17.8025 ± 0.0012 Å
• c: 23.5489 ± 0.0014 Å
• α: 90°
• β: 101.714 ± 0.002°
• γ: 90°
• Cell volume: 10310.6 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No