Information card for entry 4114111

Structure parameters

• Common name: (o-C6F4Hg)3-4(Me2S)
• Formula: C26 H24 F12 Hg3 S4
• Calculated formula: C26 H24 F12 Hg3 S4
• SMILES: [Hg]123[S]4([Hg]5([S]1([Hg]4([S](C)C)(c1c5c(F)c(F)c(F)c1F)c1c3c(F)c(F)c(F)c1F)(C)C)([S](C)C)c1c2c(F)c(F)c(F)c1F)(C)C
• Title of publication: Hexacoordination of a Dimethyl Sulfide Molecule
• Authors of publication: Mitsukimi Tsunoda; François P. Gabbaï
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10492 - 10493
• a: 14.14 ± 0.003 Å
• b: 14.218 ± 0.003 Å
• c: 18.155 ± 0.004 Å
• α: 98.7 ± 0.03°
• β: 101.5 ± 0.03°
• γ: 105.75 ± 0.03°
• Cell volume: 3359.8 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No