Information card for entry 7707705

Structure parameters

• Formula: C74 H111 Dy N2 O8
• Calculated formula: C74 H111 Dy N2 O8
• SMILES: c12cc(cc3c1O[Dy]1456([O](c7c(C3)cc(cc7Cc3cc(cc(c3O1)Cc1cc(cc(c1[O]4C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C)(OC(=CC(C)=[O]5)C)OC(=CC(C)=[O]6)C)C(C)(C)C.CC#N.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Exploiting complementary ligands for the construction of square antiprismatic monometallic lanthanide SMMs.
• Authors of publication: Jiao, Yushu; Sarwar, Sidra; Sanz, Sergio; van Leusen, Jan; Izarova, Natalya V.; Campbell, Cameron L.; Brechin, Euan K.; Dalgarno, Scott J.; Kögerler, Paul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 27
• Pages of publication: 9648 - 9654
• a: 23.8297 ± 0.0006 Å
• b: 16.0808 ± 0.0004 Å
• c: 21.055 ± 0.0005 Å
• α: 90°
• β: 120.339 ± 0.001°
• γ: 90°
• Cell volume: 6963.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0152
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No