Information card for entry 2001744

Structure parameters

• Chemical name: 8,8-Bis(2,4,6-tris(trifluoromethyl)thiophenolat) -3,5-trifluoromethyl-7-thia-benzocyclobutene
• Formula: C27 H6 F24 S3
• Calculated formula: C27 H6 F24 S3
• SMILES: FC(c1cc2c(c(c1)C(F)(F)F)SC2(Sc1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)Sc1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F
• Title of publication: Structure of 4,6-bis(trifluoromethyl)-2,2-bis[2,4,6-tris(trifluoromethyl)phenylthio]-1-thiabenzocyclobutene
• Authors of publication: Pohl, E.; Herbst-Irmer, R.; Sheldrick, G. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1026 - 1028
• a: 17.721 ± 0.004 Å
• b: 10.062 ± 0.002 Å
• c: 17.284 ± 0.003 Å
• α: 90°
• β: 93.19 ± 0.02°
• γ: 90°
• Cell volume: 3077.1 ± 1.1 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 4
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1254
• Weighted residual factors for significantly intense reflections: 0.1061
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No