Information card for entry 1513745

Structure parameters

• Formula: C27 H20 F6 N2 S2
• Calculated formula: C27 H20 F6 N2 S2
• SMILES: Cc1nccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccnc(c2)C)C(C(C1(F)F)(F)F)(F)F
• Title of publication: Asymmetric photoreaction of a diarylethene in hydrogen-bonded cocrystals with chiral molecules.
• Authors of publication: Ichikawa, Tomohiro; Morimoto, Masakazu; Irie, Masahiro
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2014
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 199 - 204
• a: 15.522 ± 0.014 Å
• b: 11.509 ± 0.01 Å
• c: 15.025 ± 0.013 Å
• α: 90°
• β: 113.5 ± 0.014°
• γ: 90°
• Cell volume: 2461 ± 4 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: 0.1134
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No