Information card for entry 7044146

Structure parameters

• Formula: C95 H144 Fe6 Gd N6 O21
• Calculated formula: C95 H144 Fe6 Gd N6 O21
• SMILES: [Gd]12345([O]6[Fe]789%10[N](O[Fe]%11%12([N](O[Fe]%13([N]([O]1[Fe]1%14%15(Oc%16c(cc(C(C)(C)C)cc%16C(C)(C)C)C=[N]1O[Fe]1%16([N](O[Fe]%17([N]6=Cc6c(O%17)c(C(C)(C)C)cc(C(C)(C)C)c6)([O]2%14%16)[O]%15C)=Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)[O]4C)[OH]9)=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O%13)([O]38%12)[O]%10C)=Cc1cc(C(C)(C)C)cc(c1O%11)C(C)(C)C)[O]5C)=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O7)([OH]C)[OH2]
• 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: 18.8852 ± 0.0016 Å
• b: 19.3133 ± 0.0017 Å
• c: 20.5899 ± 0.0018 Å
• α: 69.34 ± 0.001°
• β: 76.908 ± 0.002°
• γ: 68.029 ± 0.001°
• Cell volume: 6477.8 ± 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: 0.1564
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No