Information card for entry 7202699

Structure parameters

• Chemical name: Tetra-(n-butylpyridinium) Octamolybdate
• Formula: C36 H56 Mo8 N4 O26
• Calculated formula: C36 H56 Mo8 N4 O26
• SMILES: c1[n+](CCCC)cccc1.O=[Mo]123(O[Mo]45(=O)(=O)[O]671[Mo]189([O]%10%11%12[Mo]%13%14(=O)(=O)O[Mo]%10(=O)(=O)(O8)O[Mo]%12([O]2[Mo]6%11(=O)(O4)[O]%14[Mo]7([O]1%13)(=O)(=O)O5)([O]39)(=O)=O)=O)=O.c1cccc[n+]1CCCC.c1cccc[n+]1CCCC.[n+]1(ccccc1)CCCC
• Title of publication: Selective oxidation of benzyl alcohol to benzaldehyde with hydrogen peroxide over tetra-alkylpyridinium octamolybdate catalysts
• Authors of publication: Ming-Lin, Guo; Hui-Zhen, Li
• Journal of publication: Green Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 421
• a: 11.6255 ± 0.0013 Å
• b: 15.2552 ± 0.0017 Å
• c: 15.2882 ± 0.0018 Å
• α: 90°
• β: 92.341 ± 0.002°
• γ: 90°
• Cell volume: 2709.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No