Information card for entry 4112949

Structure parameters

• Formula: C64 H144 N4 O40 P W12
• Calculated formula: C64 H144 N4 O40 P W12
• SMILES: P(=O)([O-])([O-])[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.O1[W]23(O[W]45(O[W]67(O[W]8(O3)(O[W]3(O[W]9%10(O[W]%11(O[W]%12(O[W](O7)(O4)(O[W](O%12)(O9)(=O)O[W]1(O%10)(O5)=O)=O)(=O)O[W](O6)(=O)(O%11)O8)(O3)=O)=O)(O2)=O)=O)=O)=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: 51V Magic Angle Spinning NMR Spectroscopy of Keggin Anions [PVnW12-nO40](3+n)-: Effect of Countercation and Vanadium Substitution on Fine Structure Constants
• Authors of publication: Wenlin Huang; Louis Todaro; Glenn P. A. Yap; Robert Beer; Lynn C. Francesconi; Tatyana Polenova
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11564 - 11573
• a: 18.6299 ± 0.0007 Å
• b: 18.6299 ± 0.0007 Å
• c: 14.3535 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4981.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No