Information card for entry 4115037

Structure parameters

• Common name: trimeric perfluro-ortho-phenylenemercury + acetone
• Formula: C21 H6 F12 Hg3 O
• Calculated formula: C21 H6 F12 Hg3 O
• SMILES: [Hg](c1c([Hg]2)c(F)c(F)c(F)c1F)c1c([Hg]c3c2c(F)c(F)c(F)c3F)c(F)c(F)c(F)c1F.O=C(C)C
• Title of publication: Dimerization of the Trinuclear Mercury(II) Complex [(o-C6F4Hg)3.μ3-acetone] via Mercurophilic Interactions
• Authors of publication: Julie B. King; Mason R. Haneline; Mitsukimi Tsunoda; François P. Gabbaï
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9350 - 9351
• a: 10.601 ± 0.002 Å
• b: 10.91 ± 0.002 Å
• c: 11.259 ± 0.002 Å
• α: 77.88 ± 0.03°
• β: 71.68 ± 0.03°
• γ: 68.17 ± 0.03°
• Cell volume: 1141.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No