Information card for entry 4115898

Structure parameters

• Formula: C96 H165 Cl4 Mo6 N7 O14
• Calculated formula: C96 H165 Cl4 Mo6 N7 O14
• SMILES: [Mo]1234(=Nc5c(cccc5C(C)C)C(C)C)O[Mo]567(=Nc8c(cccc8C(C)C)C(C)C)O[Mo]89(=Nc%10c(cccc%10C(C)C)C(C)C)(O[Mo]%10%11(=Nc%12c(cccc%12C(C)C)C(C)C)(O[Mo]%12(=Nc%13c(cccc%13C(C)C)C(C)C)(O8)(O[Mo](O1)(O%10)(=O)([O]359%11%12)O6)O4)O7)O2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCl)Cl.C(CCl)Cl
• Title of publication: A New Class of Functionalized Polyoxometalates: Synthetic, Structural, Spectroscopic, and Electrochemical Studies of Organoimido Derivatives of [Mo6O19]2-
• Authors of publication: Joseph B. Strong; Glenn P. A. Yap; Robert Ostrander; Louise M. Liable-Sands; Arnold L. Rheingold; René Thouvenot; Pierre Gouzerh; Eric A. Maatta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 639 - 649
• a: 59.94 ± 0.04 Å
• b: 15.486 ± 0.013 Å
• c: 28.99 ± 0.02 Å
• α: 90°
• β: 112.02 ± 0.02°
• γ: 90°
• Cell volume: 24946 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1818
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.3157
• Weighted residual factors for all reflections included in the refinement: 0.3839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No