Information card for entry 7223533

Structure parameters

• Formula: C72 H84 Gd N3 Ni O9 S4
• Calculated formula: C72 H84 Gd N3 Ni O9 S4
• SMILES: [Gd]1234([O]5[Ni]6789[N](CC(C)(C[N]6=Cc6ccccc6O9)C[N]7=Cc6c5cccc6)=Cc5ccccc5[O]18)([O](C)c1c5Sc6c(O2)c(Sc2c([O]4C)c(Sc4c(O3)c(Sc1cc(c5)C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)c2)cc(C(C)(C)C)c6)[OH]C.O=C(C)C
• Title of publication: Thiacalix[4]arene-supported heterodinuclear NiII-LnIII complexes: slow magnetic relaxation behavior in dysprosium analogue
• Authors of publication: Ge, Jing-Yuan; Xie, Jia-Ze; Zhao, Zhuang-Yu; Ru, Jing; Song, You; Zuo, Jing-Lin
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.7413 ± 0.0008 Å
• b: 17.4898 ± 0.0011 Å
• c: 18.9005 ± 0.0012 Å
• α: 72.116 ± 0.001°
• β: 79.328 ± 0.001°
• γ: 77.727 ± 0.001°
• Cell volume: 3579.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No