Information card for entry 2211560

Structure parameters

• Chemical name: 1-(2,5-Dimethyl-3-thienyl)-2-[2-methyl-5-(3-cyanophenyl)-3-thienyl]- 3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Formula: C23 H15 F6 N S2
• Calculated formula: C23 H15 F6 N S2
• SMILES: N#Cc1cccc(c1)c1sc(c(c1)C1=C(c2cc(sc2C)C)C(C(C1(F)F)(F)F)(F)F)C
• Title of publication: 2-[5-(3-Cyanophenyl)-2-methyl-3-thienyl]-1-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Wen, Zhen-Dong; Yan, Liu-Shui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5681 - o5683
• a: 16.598 ± 0.004 Å
• b: 8.7178 ± 0.0018 Å
• c: 17.25 ± 0.004 Å
• α: 90°
• β: 116.899 ± 0.004°
• γ: 90°
• Cell volume: 2226 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes