Information card for entry 4132027

Structure parameters

• Formula: C72 H160 Mo8 N4 O28
• Calculated formula: C72 H160 Mo8 N4 O28
• SMILES: [O]12[Mo]3(=O)[O]4[Mo]56([O]7[Mo]8([O]9[Mo]2(O[Mo]29([O]3[Mo]7(O6)(O2)(=O)=O)(=O)=O)(O[Mo]21([O]8[Mo]4(O5)(O2)(=O)=O)(=O)=O)(=O)=O)=O)(=O)=O.C([N+](CCCC)(CCCC)CCCC)CCC.C(CC)C[N+](CCCC)(CCCC)CCCC.C1CCCO1.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CC)C[N+](CCCC)(CCCC)CCCC.C1CCCO1
• Title of publication: Water-Soluble Redox-Active Cage Hosting Polyoxometalates for Selective Desulfurization Catalysis.
• Authors of publication: Cai, Li-Xuan; Li, Shao-Chuan; Yan, Dan-Ni; Zhou, Li-Peng; Guo, Fang; Sun, Qing-Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4869 - 4876
• a: 13.0401 ± 0.0015 Å
• b: 22.315 ± 0.0019 Å
• c: 16.9829 ± 0.0016 Å
• α: 90°
• β: 94.276 ± 0.007°
• γ: 90°
• Cell volume: 4928.1 ± 0.8 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7388 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No