Information card for entry 7223033

Structure parameters

• Formula: C98 H126 N6 Nd4 O40
• Calculated formula: C98 H126 N6 Nd4 O40
• SMILES: c12c(cc(cc1C=[N]1C3(C[O]45[Nd]6789%10%11([N](=Cc%12c%13c(cc(c%12)C)C=[O][Nd]%12%14%15%16%175([O]5(C3)[Nd]3%18%1914(O2)([O]6c1c(cc(cc1C=[O]7)C)[C@H]1NC(CO1)(CO)CO)[O]%15(CC([N]%12=Cc1c(c(cc(c1)C)C=O)O%14)(C[O]%11%163)CO)[Nd]12345([N](=Cc5c(c(cc(c5)C)C=[O]%19)[O]%182)C(C[OH]3)(C[OH]4)CO)([O]%17c2c(cc(cc2C=[O]1)C)[C@@H]1NC(CO1)(CO)CO)OC(=O)c1ccccc1)[O]8%13)C(C[OH]9)(C[OH]%10)CO)OC(=O)c1ccccc1)CO)C)C=O.CO.CO.CO.CO.CO.CO
• Title of publication: A series of tetranuclear lanthanide compounds constructed by in situ polydentate ligands: synthesis, structure, and SMM behaviour of the Dy4compound
• Authors of publication: Lin, Shuang-Yan; Li, Xiao-Lei; Ke, Hongshan; Xu, Zhikun
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 47
• Pages of publication: 9167
• a: 26.9021 ± 0.001 Å
• b: 17.0746 ± 0.0006 Å
• c: 27.7311 ± 0.001 Å
• α: 90°
• β: 119.295 ± 0.001°
• γ: 90°
• Cell volume: 11109 ± 0.7 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No