Information card for entry 7218563

Structure parameters

• Formula: C40 H0 Mo8 N8 O26
• Calculated formula: C40 Mo8 N8 O26
• SMILES: c1n(C)cc[n+]1CCCCCC.n1(C)cc[n+](c1)CCCCCC.[O]12[Mo]345(=O)O[Mo]67([O]894[Mo]4%10%11([O]%12[Mo]%13([O]%1434[Mo]2(O[Mo]%14(O%13)(O%11)(=O)=O)([O]%10[Mo]18(=O)(=O)O7)(=O)=O)([O]5[Mo]9%12(O6)(=O)=O)(=O)=O)=O)(=O)=O.Cn1cc[n+](c1)CCCCCC.n1(C)cc[n+](c1)CCCCCC
• Title of publication: Olefin epoxidation with hydrogen peroxide using octamolybdate-based self-separating catalysts
• Authors of publication: Zhou, Ming-Dong; Liu, Mei-Ju; Huang, Liang-Liang; Zhang, Jian; Wang, Jing-Yun; Li, Xue-Bing; Kühn, Fritz E.; Zang, Shu-Liang
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 1186
• a: 16.4264 ± 0.0014 Å
• b: 10.8002 ± 0.0009 Å
• c: 17.5844 ± 0.0015 Å
• α: 90°
• β: 96.397 ± 0.001°
• γ: 90°
• Cell volume: 3100.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No