Information card for entry 2217698

Structure parameters

• Chemical name: 1,2-Bis[5-(2,2'-dicyanovinyl)-2-n-pentyl-3-thienyl]-3,3,4,4,5,5- hexafluorocyclopent-1-ene
• Formula: C31 H26 F6 N4 S2
• Calculated formula: C31 H26 F6 N4 S2
• SMILES: CCCCCc1sc(cc1C1=C(c2cc(sc2CCCCC)C=C(C#N)C#N)C(C(C1(F)F)(F)F)(F)F)C=C(C#N)C#N
• Title of publication: 1,2-Bis[5-(2,2'-dicyanovinyl)-2-<i>n</i>-pentyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Li, Min; Pu, Shou-Zhi; Fan, Cong-Bin; Le, Zhang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o517 - o517
• a: 9.25 ± 0.0012 Å
• b: 12.367 ± 0.0016 Å
• c: 15.596 ± 0.002 Å
• α: 67.73 ± 0.002°
• β: 85.482 ± 0.002°
• γ: 72.804 ± 0.002°
• Cell volume: 1576.1 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes