Information card for entry 4347317

Structure parameters

• Formula: C50 H104 Cu Mo6 N6 O24
• Calculated formula: C50 H104 Cu Mo6 N6 O24
• SMILES: C1C2(C[O]3[Mo]45([O]61[Cu]1789[OH]5[Mo]53([O]1(C2)[Mo]1(O5)(=O)(=O)[O]28CC3(C[O]5[Mo]2(O1)(=O)(=O)[OH]9[Mo]15([O]7([Mo]6(=O)(=O)(O4)O1)C3)(=O)=O)C)(=O)=O)(=O)=O)C.C(CCC)[N+](CCCC)(CCCC)CCCC.N#CC.CC#N.C(CCC)[N+](CCCC)(CCCC)CCCC.N#CC.N#CC
• Title of publication: Controlled Triol-Derivative Bonding and Decoration Transformation on Cu-Centered Anderson-Evans Polyoxometalates.
• Authors of publication: Wang, Yang; Li, Bao; Qian, Hujun; Wu, Lixin
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4271 - 4277
• a: 13.241 ± 0.003 Å
• b: 19.666 ± 0.004 Å
• c: 13.785 ± 0.003 Å
• α: 90°
• β: 94.92 ± 0.03°
• γ: 90°
• Cell volume: 3576.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No