Information card for entry 1504662

Structure parameters

• Formula: C41 H26 F18 N2 P2 S2
• Calculated formula: C41 H26 F18 N2 P2 S2
• SMILES: s1c(c(cc1c1ccccc1)C1=C(c2c(sc(c2)c2ccccc2)C#Cc2cc[n+](cc2)C)C(F)(F)C(F)(F)C1(F)F)C#Cc1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 25.929 ± 0.002 Å
• b: 34.278 ± 0.003 Å
• c: 9.4606 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8408.5 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 2.616
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No