Information card for entry 1504661

Structure parameters

• Formula: C39 H20 F6 N2 S2
• Calculated formula: C39 H20 F6 N2 S2
• SMILES: c1(c(cc(c2ccccc2)s1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C#Cc2ccncc2)sc(c1)c1ccccc1)C#Cc1ccncc1
• Title of publication: Control of the photoreactivity of diarylethene derivatives by quaternarization of the pyridylethynyl group.
• Authors of publication: Yumoto, Koji; Irie, Masahiro; Matsuda, Kenji
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2051 - 2054
• a: 12.0966 ± 0.0014 Å
• b: 11.5379 ± 0.0013 Å
• c: 23.623 ± 0.003 Å
• α: 90°
• β: 93.401 ± 0.002°
• γ: 90°
• Cell volume: 3291.2 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1188
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No