Information card for entry 1508961

Structure parameters

• Chemical name: 1-(2,5-dimethyl-3-thienyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene
• Formula: C18 H14 F6 N2 S
• Calculated formula: C18 H14 F6 N2 S
• SMILES: s1c(cc(C2=C(c3cc(n(c3C)C)C#N)C(F)(F)C(F)(F)C2(F)F)c1C)C
• Title of publication: Photochromism of asymmetrical diarylethenes with a pyrrole unit: effects of aromatic stabilization energies of aryl rings.
• Authors of publication: Liu, Gang; Pu, Shouzhi; Wang, Renjie
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 980 - 983
• a: 16.432 ± 0.002 Å
• b: 13.0362 ± 0.0017 Å
• c: 8.6933 ± 0.0012 Å
• α: 90°
• β: 93.67 ± 0.002°
• γ: 90°
• Cell volume: 1858.4 ± 0.4 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: 0.0804
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1441
• 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: Yes
• Has Fobs: No