Information card for entry 4115897

Structure parameters

• Formula: C36 H81 Mo6 N3 O18
• Calculated formula: C36 H81 Mo6 N3 O18
• SMILES: [Mo]1234(=NCCCC)[O]5678[Mo]9%10(=O)(O[Mo]%115(=O)(O[Mo]56(=O)(O[Mo]7(=O)(O9)(O4)O[Mo]8(=O)(O%10)(O%11)O5)O3)O2)O1.[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: 16.873 ± 0.003 Å
• b: 20.048 ± 0.003 Å
• c: 31.706 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10725 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1542
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0746
• Goodness-of-fit parameter for all reflections: 1.193
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No