Information card for entry 2231030

Structure parameters

• Chemical name: 1,2-Bis[5-(9-ethyl-9<i>H</i>-carbazol-3-yl)-2-methylthiophen-3-yl]- 3,3,4,4,5,5-hexafluorocyclopentene
• Formula: C43 H32 F6 N2 S2
• Calculated formula: C43 H32 F6 N2 S2
• SMILES: s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2cc(sc2C)c2ccc3n(c4c(c3c2)cccc4)CC)cc1c1ccc2n(c3c(c2c1)cccc3)CC)C
• Title of publication: 1,2-Bis[5-(9-ethyl-9<i>H</i>-carbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
• Authors of publication: Kubono, Koji; Synmyouzu, Teruo; Goto, Kenta; Tsujioka, Tsuyoshi; Tani, Keita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2194
• a: 14.6687 ± 0.0007 Å
• b: 17.0977 ± 0.0008 Å
• c: 14.0017 ± 0.0007 Å
• α: 90°
• β: 95.798 ± 0.003°
• γ: 90°
• Cell volume: 3493.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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 significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes