Information card for entry 7016283

Structure parameters

• Formula: C8 H50 Mo6 N2 Na6 O47 P4
• Calculated formula: C8 H18 Mo6 N2 Na6 O47.2 P4
• SMILES: C12(O[Mo]34(=O)(=O)O[Mo]56(=O)([O]3P2(=O)O[Mo](=O)(O6)(OP1(=O)[O]45)(O[Mo]12(=O)(OP3(=O)C4(CCC[NH3+])O[Mo]56(=O)(=O)O[Mo](=O)(=O)(O2)([O]35)[O]6P4(=O)O1)=O)=O)=O)CCC[NH3+].[Na+].O.O.[Na+].O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[Na+]
• Title of publication: Two diphosphonate-functionalized asymmetric polyoxomolybdates with catalytic activity for oxidation of benzyl alcohol to benzaldehyde.
• Authors of publication: Tan, Huaqiao; Chen, Weilin; Liu, Ding; Feng, Xiaojia; Li, Yangguang; Yan, Aixue; Wang, Enbo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 33
• Pages of publication: 8414 - 8418
• a: 13.9198 ± 0.0007 Å
• b: 12.9763 ± 0.0007 Å
• c: 34.8821 ± 0.0019 Å
• α: 90°
• β: 97.381 ± 0.001°
• γ: 90°
• Cell volume: 6248.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No