Information card for entry 2213321

Structure parameters

• Chemical name: 1,2-Bis[5-(2,2-dicyanovinyl)-2-<i>n</i>-butyl-3-thienyl]-3,3,4,4,5,5- hexafluorocyclopent-1-ene
• Formula: C29 H22 F6 N4 S2
• Calculated formula: C29 H22 F6 N4 S2
• SMILES: s1c(cc(c1CCCC)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)C=C(C#N)C#N)CCCC)C=C(C#N)C#N
• Title of publication: 1,2-Bis[2-<i>n</i>-butyl-5-(2,2-dicyanovinyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Zheng, Chun-Hong; Pu, Shou-Zhi; Le, Zhang-Gao; Luo, Ming-Biao; Huang, De-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2578 - o2578
• a: 20.8617 ± 0.0017 Å
• b: 8.9036 ± 0.0007 Å
• c: 31.734 ± 0.003 Å
• α: 90°
• β: 91.801 ± 0.01°
• γ: 90°
• Cell volume: 5891.5 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes