Information card for entry 2209035

Structure parameters

• Chemical name: 2-{4-[2-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-enyl]- 5-methyl-2-thienylmethylene}propanedinitrile
• Formula: C20 H12 F6 N2 S2
• Calculated formula: C20 H12 F6 N2 S2
• SMILES: s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)C)C)cc1C=C(C#N)C#N)C
• Title of publication: 2-{4-[2-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-enyl]-5-methyl-2-thienylmethylene}propanedinitrile: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Yang, Tian-She; Wang, Ru-Ji; Liu, Gang; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2007 - o2009
• a: 13.6074 ± 0.0015 Å
• b: 8.499 ± 0.0011 Å
• c: 17.9494 ± 0.0019 Å
• α: 90°
• β: 91.745 ± 0.009°
• γ: 90°
• Cell volume: 2074.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes