Information card for entry 4115487

Structure parameters

• Formula: C40 H81 Mo6 N3 O18
• Calculated formula: C40 H81 Mo6 N3 O18
• SMILES: [Mo]1234(O[Mo]567([O]89%101[Mo]1%11(O5)(O[Mo]8(O2)(O[Mo]9(O3)(O6)(O1)=O)(O[Mo]%10(O4)(O7)(O%11)=O)=O)=O)=O)=Nc1c(cccc1C)C.CCCC[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: An Efficient and Convenient Reaction Protocol to Organoimido Derivatives of Polyoxometalates
• Authors of publication: Yongge Wei; Bubin Xu; Charles L. Barnes; Zhonghua Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4083 - 4084
• a: 12.1352 ± 0.001 Å
• b: 12.4919 ± 0.001 Å
• c: 19.6515 ± 0.0016 Å
• α: 107.323 ± 0.001°
• β: 97.324 ± 0.001°
• γ: 100.018 ± 0.001°
• Cell volume: 2749.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No