Information card for entry 7158614

Structure parameters

• Formula: C33 H32 F6 N2 S2
• Calculated formula: C33 H32 F6 N2 S2
• SMILES: Cc1c(C2=C(c3c(C)sc(c4ccc(cc4)C(C)(C)C)n3)C(C(C2(F)F)(F)F)(F)F)nc(c2ccc(cc2)C(C)(C)C)s1
• Title of publication: Photoinduced cytotoxicity of photochromic symmetric diarylethene derivatives: the relation of structure and cytotoxicity
• Authors of publication: Nakagawa, Yuma; Hishida, Tatsuya; Hatano, Eri; Sumaru, Kimio; Morishita, Kana; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Uchida, Kingo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.5704 ± 0.0001 Å
• b: 16.6413 ± 0.0003 Å
• c: 28.0569 ± 0.0005 Å
• α: 90°
• β: 94.4663 ± 0.0006°
• γ: 90°
• Cell volume: 3058.43 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No