Information card for entry 1513747

Structure parameters

• Formula: C49 H37 F6 N3 O2 S2
• Calculated formula: C49 H37.5 F6 N3 O2 S2
• SMILES: c1(ccc2ccccc2c1c1c(ccc2ccccc12)O)O.Cc1c(C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(C)sc(c2)c2cc(C)ncc2)cc(c2cc(C)ncc2)s1.N#CC
• 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: 11.203 ± 0.0008 Å
• b: 14.6411 ± 0.0009 Å
• c: 14.7813 ± 0.0009 Å
• α: 82.469 ± 0.004°
• β: 68.116 ± 0.004°
• γ: 89.224 ± 0.004°
• Cell volume: 2228.7 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.1601
• Residual factor for significantly intense reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.3994
• Weighted residual factors for all reflections included in the refinement: 0.4275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.704
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No