Information card for entry 1513746

Structure parameters

• Formula: C49 H37 F6 N3 O2 S2
• Calculated formula: C49 H37 F6 N3 O2 S2
• SMILES: Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2.Cc1nccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccnc(c2)C)C(C(C1(F)F)(F)F)(F)F.CC#N
• 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: 11.2226 ± 0.0006 Å
• b: 14.6368 ± 0.0007 Å
• c: 14.7457 ± 0.0007 Å
• α: 82.159 ± 0.002°
• β: 68.326 ± 0.002°
• γ: 88.858 ± 0.003°
• Cell volume: 2228.66 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No