Information card for entry 7044144

Structure parameters

• Formula: C95 H144 Fe6 N6 O21 Tb
• Calculated formula: C95 H144 Fe6 N6 O21 Tb
• SMILES: [Tb]12345([OH]C)([OH2])[O](C)[Fe]678[N](=Cc9c(O6)c(cc(c9)C(C)(C)C)C(C)(C)C)O[Fe]69%10[O](C)[Fe]%11%12(Oc%13c(cc(C(C)(C)C)cc%13C(C)(C)C)C=[N]%11O7)([O]5[N]5[Fe]7%11(O[N]%13[Fe]%14(Oc%15c(C=%13)cc(C(C)(C)C)cc%15C(C)(C)C)(O[N]%13[Fe]([O]4[N]6=Cc4c(O9)c(C(C)(C)C)cc(C(C)(C)C)c4)(Oc4c(C=%13)cc(C(C)(C)C)cc4C(C)(C)C)([O]17%14)([OH]%12)[O]%11C)[O]2C)Oc1c(C=5)cc(C(C)(C)C)cc1C(C)(C)C)[O]38%10
• Title of publication: Unprecedented Family of Heterometallic LnІІІ[18-Metallacrown-6] Complexes: Syntheses, Structures and Magnetic Properties
• Authors of publication: yang, wei; Yang, Hua; Zeng, Suyuan; Li, DaCheng; Dou, Jianmin
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 18.8513 ± 0.0018 Å
• b: 19.2733 ± 0.0019 Å
• c: 20.608 ± 0.002 Å
• α: 70.24 ± 0.001°
• β: 76.591 ± 0.002°
• γ: 68.825 ± 0.001°
• Cell volume: 6519.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No