Information card for entry 7709759

Structure parameters

• Formula: C83 H144 Cl2 Gd Mo5 N3 O22
• Calculated formula: C83 H144 Cl2 Gd Mo5 N3 O22
• SMILES: [Gd]123456([O]=[Mo]789([O]%10%11%12[Mo]%13%14(N=O)([O]7C)[O]([Mo]%10(=O)(=[O]1)(O8)O[Mo]%11(=O)([O]%13C)(=[O]2)O[Mo]%12(=O)([O]%14C)(=[O]3)O9)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: 67.2987 ± 0.0015 Å
• b: 12.5266 ± 0.0002 Å
• c: 23.4455 ± 0.0004 Å
• α: 90°
• β: 103.345 ± 0.002°
• γ: 90°
• Cell volume: 19231.4 ± 0.6 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: 0.0697
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No