Information card for entry 4074325

Structure parameters

• Formula: C20.5 H4 F12 Hg3 O
• Calculated formula: C20.5 H4 F12 Hg3 O
• SMILES: O=C(C)CC(=O)C.c12c(c(c(c(c1F)F)F)F)[Hg]c1c(c(F)c(c(c1F)F)F)[Hg]c1c(c(c(c(c1F)F)F)F)[Hg]2
• Title of publication: Selective Binding of the Keto Form of Acetylacetone by Cyclic Trimeric Perfluoro-o-phenylenemercury. Quantitative Shift of the Keto−Enol Equilibrium in Acetylacetone Toward Its Keto Form Stabilized by the Complexation
• Authors of publication: Tikhonova, Irina A.; Yakovenko, Andrey A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Novikov, Valentin V.; Antipin, Mikhail Yu.; Shur, Vladimir B.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6155
• a: 24.5187 ± 0.0013 Å
• b: 14.2738 ± 0.0007 Å
• c: 13.8951 ± 0.0007 Å
• α: 90°
• β: 116.712 ± 0.001°
• γ: 90°
• Cell volume: 4344 ± 0.4 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 5
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No