Information card for entry 4105716

Structure parameters

• Formula: C42 H32 F6 N12 O6 S2 W2
• Calculated formula: C42 H32 F6 N12 O6 S2 W2
• SMILES: c1cccc2[n]1[W]13456N2c2cccc[n]2[W]273(N(c3[n]1cccc3)c1cccc[n]21)([n]1c(cccc1)N5c1cccc[n]41)N(c1[n]6cccc1)c1[n]7cccc1.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Chemically Reversible Four-Electron Oxidation and Reduction Utilizing Two Inorganic Functional Groups
• Authors of publication: Michael Nippe; Samuel M. Goodman; Charles G. Fry; John F. Berry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2856 - 2859
• a: 21.6413 ± 0.001 Å
• b: 12.797 ± 0.0006 Å
• c: 17.8278 ± 0.0008 Å
• α: 90°
• β: 120.848 ± 0.002°
• γ: 90°
• Cell volume: 4238.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0163
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No