Information card for entry 1505404

Structure parameters

• Formula: C24 H18 F6 N2 O S
• Calculated formula: C24 H18 F6 N2 O S
• SMILES: FC1(F)C(=C(C(F)(F)C1(F)F)c1c(sc(c1)c1ccc(OC)cc1)C)c1cc(n(c1C)C)C#N
• Title of publication: Efficient synthesis and properties of isomeric photochromic diarylethenes having a pyrrole unit.
• Authors of publication: Pu, Shouzhi; Liu, Gang; Shen, Liang; Xu, Jingkun
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2139 - 2142
• a: 23.12 ± 0.003 Å
• b: 8.9474 ± 0.0011 Å
• c: 11.4416 ± 0.0013 Å
• α: 90°
• β: 101.835 ± 0.001°
• γ: 90°
• Cell volume: 2316.5 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No