Information card for entry 4073678

Structure parameters

• Formula: C21 H6 F12 Hg3 S3
• Calculated formula: C21 H6 F12 Hg3 S3
• SMILES: [Hg]1c2c([Hg]c3c([Hg]c4c1c(F)c(F)c(F)c4F)c(F)c(F)c(F)c3F)c(F)c(F)c(F)c2F.S1CSCSC1
• Title of publication: Complexation of [9]Thiacrown-3 and 1,3,5-Trithiane with Cyclic Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the First Complexes of Crown Compounds with an Anticrown
• Authors of publication: Tikhonova, Irina A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Petrovskii, Pavel V.; Shur, Vladimir B.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 21
• Pages of publication: 5193
• a: 10.5723 ± 0.001 Å
• b: 21.781 ± 0.002 Å
• c: 21.997 ± 0.002 Å
• α: 98.782 ± 0.002°
• β: 103.749 ± 0.002°
• γ: 90.145 ± 0.002°
• Cell volume: 4858.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No