Information card for entry 7709760

Structure parameters

• Formula: C83 H144 Cl2 Dy Mo5 N3 O22
• Calculated formula: C83 H144 Cl2 Dy Mo5 N3 O22
• SMILES: [Dy]123456([O]=[Mo]789([O]%10%11%12[Mo]%13%14(N=O)([O]7C)[O]([Mo]%10(=O)(O8)(O[Mo]%11([O]%13C)(=O)(O[Mo]%12([O]%14C)(=O)(O9)=[O]3)=[O]2)=[O]1)C)=O)[O](C)c1c2Cc3c(O4)c(Cc4c([O]5C)c(Cc5c(O6)c(Cc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
• Title of publication: Hybrid lanthanide double-deckers based on calixarene and polyoxometalate units
• Authors of publication: Jiao, Yushu; Sanz, Sergio; Izarova, Natalya V.; van Leusen, Jan; Sarwar, Sidra; Dalgarno, Scott; Brechin, Euan K.; Kögerler, Paul
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 67.034 ± 0.0006 Å
• b: 12.5392 ± 0.0001 Å
• c: 23.4462 ± 0.0002 Å
• α: 90°
• β: 103.174 ± 0.001°
• γ: 90°
• Cell volume: 19189.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No