Information card for entry 4349708

Structure parameters

• Formula: C44 H102 Cr Mo6 N3 O26
• Calculated formula: C44 H100 Cr Mo6 N3 O26
• SMILES: [Mo]123([O]45[Cr]6789[O]%10%11[Mo]4(=O)(=O)(O[Mo]4%10([O]%107[Mo]7([O]%12[Mo]%10([O]26CC(C[O]97)(C%12)CC)(=O)(O3)=O)(O4)(=O)=O)(=O)=O)[O]2[Mo]5(O1)([O]8CC(C%11)(C2)CC)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[NH4+].O.O
• Title of publication: β-{Cr[RC(CH2O)3]2Mo6O18}3−: the first organically-functionalized β isomer of Anderson-type polyoxometalates
• Authors of publication: Zhang, Jiangwei; Huang, Yichao; Hao, Jian; Wei, Yongge
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1215
• a: 12.8005 ± 0.0004 Å
• b: 35.9582 ± 0.0013 Å
• c: 14.4617 ± 0.0004 Å
• α: 90°
• β: 100.651 ± 0.003°
• γ: 90°
• Cell volume: 6541.8 ± 0.4 ų
• Cell temperature: 103 ± 0 K
• Ambient diffraction temperature: 103 ± 0 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No