Information card for entry 4115899

Structure parameters

• Formula: C44 H89 Mo6 N3 O18
• Calculated formula: C44 H89 Mo6 N3 O18
• SMILES: [Mo]1234([O]5678[Mo]9%10(O1)(=O)O[Mo]1%115(=O)O[Mo]6(=O)(O2)(O[Mo]7(O3)(O9)(O1)=O)O[Mo]8(O4)(O%10)(O%11)=O)=Nc1c(C(C)C)cccc1C(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 18.432 ± 0.007 Å
• b: 20.58 ± 0.009 Å
• c: 31.379 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11903 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 236 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.1056
• Goodness-of-fit parameter for all reflections: 1.386
• Goodness-of-fit parameter for significantly intense reflections: 1.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No