Information card for entry 7703155

Structure parameters

• Formula: C20 H40 Cu5 Fe2 N22 Na O22 Tb
• Calculated formula: C20 H40 Cu5 Fe2 N22 Na O22 Tb
• SMILES: C1C2=[O][Cu]34([NH2]CC5=[O][Cu]67[N]8=[O]9[Cu]%10([N]%11=[O]%12[Cu]%13([NH2]CC%14=[O][Cu]%15([NH2]1)[N]2=[O]3[Tb]9%12([O]%15=[N]%13%14)([O]7=[N]45)([OH2])([OH2])[OH2])[O]=C%11C[NH2]%10)([N]#C[Fe](C#N)(C#N)(C#N)(C#N)N=O)[O]=C8C[NH2]6)[N]#C[Fe](C#N)(C#N)(C#N)(C#N)N=O.[Na+].O.O.O.O.O.O.O
• Title of publication: Investigating the effect of lanthanide radius and diamagnetic linkers on the framework of metallacrown complexes.
• Authors of publication: Yang, Hua; Meng, Yan-Xia; Tian, Hai-Quan; Li, Da-Cheng; Zeng, Su-Yuan; Song, You; Dou, Jian-Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1955 - 1962
• a: 17.0246 ± 0.0007 Å
• b: 14.1494 ± 0.0007 Å
• c: 20.7518 ± 0.0008 Å
• α: 90°
• β: 93.332 ± 0.003°
• γ: 90°
• Cell volume: 4990.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No