Information card for entry 2232410

Structure parameters

• Chemical name: 2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]- 2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Formula: C29 H23 F6 N O2 S
• Calculated formula: C29 H23 F6 N O2 S
• SMILES: s1c(c2cc(C3OCCO3)ccc2)cc(c1C)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c2ccccc2n(c1C)C
• Title of publication: 2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Authors of publication: Wang, Li-qin; Yan, Liu-shui; Liu, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3051
• a: 10.7364 ± 0.0013 Å
• b: 9.8983 ± 0.0012 Å
• c: 24.02 ± 0.003 Å
• α: 90°
• β: 93.151 ± 0.001°
• γ: 90°
• Cell volume: 2548.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes