Information card for entry 1559632

Structure parameters

• Formula: C33 H28 F6 N2 O2 S2
• Calculated formula: C33 H28 F6 N2 O2 S2
• SMILES: s1c(C(=O)N[C@H](C)c2ccccc2)cc(c1C)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(sc(c1)C(=O)N[C@H](C)c1ccccc1)C
• Title of publication: Photoinduced swing of a diarylethene thin broad sword shaped crystal: a study on the detailed mechanism
• Authors of publication: Fujimoto, Ayako; Fujinaga, Noriko; Nishimura, Ryo; Hatano, Eri; Kono, Luna; Nagai, Akira; Sekine, Akiko; Hattori, Yohei; Kojima, Yuko; Yasuda, Nobuhiro; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Feringa, Ben L.; Uchida, Kingo
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 12307 - 12315
• a: 12.301 ± 0.0009 Å
• b: 14.4564 ± 0.001 Å
• c: 37.499 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6668.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.4246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No