Information card for entry 4077763

Structure parameters

• Formula: C8 H6 Cl F5 Hg O S
• Calculated formula: C8 H6 Cl F5 Hg O S
• SMILES: [Hg](Cl)(c1c(c(c(c(c1F)F)F)F)F)[O]=S(C)C
• Title of publication: Complexation of DMF and DMSO by a Monodentate Organomercurial Lewis Acid
• Authors of publication: Tschinkl, Martin; Schier, Annette; Riede, Jürgen; Gabbaï, François P.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2040
• a: 13.693 ± 0.001 Å
• b: 6.292 ± 0.001 Å
• c: 14.12 ± 0.001 Å
• α: 90°
• β: 105.41 ± 0.01°
• γ: 90°
• Cell volume: 1172.8 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No