Information card for entry 2209091

Structure parameters

• Chemical name: 1-(2,5-Dimethyl-3-thienyl)-2-[5-(1,3-dithiolan-2-yl)-2-methyl-3-thienyl]- 3,3,4,4,5,5-hexafluoro-cyclopent-1-ene
• Formula: C19 H16 F6 S4
• Calculated formula: C19 H16 F6 S4
• SMILES: Cc1cc(c(s1)C)C1=C(c2cc(sc2C)C2SCCS2)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1-(2,5-Dimethyl-3-thienyl)-2-[5-(1,3-dithiolan-2-yl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Yang, Tian-She; Liu, Gang; Wang, Ru-Ji; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2117 - o2119
• a: 8.954 ± 0.003 Å
• b: 10.305 ± 0.003 Å
• c: 13.329 ± 0.003 Å
• α: 100.471 ± 0.014°
• β: 106.617 ± 0.016°
• γ: 111.01 ± 0.017°
• Cell volume: 1043.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes