Information card for entry 4073677

Structure parameters

• Formula: C42 H12 F24 Hg6 S3
• Calculated formula: C42 H12 F24 Hg6 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.[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.S1CCSCCSCC1
• 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: 19.2128 ± 0.0018 Å
• b: 40.352 ± 0.004 Å
• c: 12.3272 ± 0.0011 Å
• α: 90°
• β: 107.742 ± 0.001°
• γ: 90°
• Cell volume: 9102.4 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No