Information card for entry 2218207

Structure parameters

• Chemical name: 1,2-Bis[5-(4-cyanophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent- 1-ene
• Formula: C29 H16 F6 N2 S2
• Calculated formula: C29 H16 F6 N2 S2
• SMILES: N#Cc1ccc(cc1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccc(cc2)C#N)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1,2-Bis[5-(4-cyanophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a photochromic diarylethene compound
• Authors of publication: Liu, Gang; Tu, Qidong; Zhang, Qing; Fan, Congbin; Yang, Tianshe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o938
• a: 24.987 ± 0.01 Å
• b: 9.276 ± 0.004 Å
• c: 10.774 ± 0.004 Å
• α: 90°
• β: 95.911 ± 0.007°
• γ: 90°
• Cell volume: 2483.9 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes