Information card for entry 7707703

Structure parameters

• Formula: C74 H111 N2 O8 Y
• Calculated formula: C74 H111 N2 O8 Y
• SMILES: [Y]12345([O](C)c6c7Cc8c(O3)c(Cc3c([O]2C)c(Cc2c(O1)c(Cc6cc(c7)C(C)(C)C)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)cc(c8)C(C)(C)C)(OC(=CC(=[O]4)C)C)OC(=CC(=[O]5)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• 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: 23.819 ± 0.005 Å
• b: 16.065 ± 0.003 Å
• c: 21.035 ± 0.004 Å
• α: 90°
• β: 120.37 ± 0.03°
• γ: 90°
• Cell volume: 6945 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No