Information card for entry 1529076

Structure parameters

• Formula: C27 H20 F6 N2 O2 S2
• Calculated formula: C27 H20 F6 N2 O2 S2
• SMILES: Cc1c(C2=C(c3c(C)sc(c4ccc(cc4)OC)n3)C(C(C2(F)F)(F)F)(F)F)nc(c2ccc(cc2)OC)s1
• Title of publication: Light-driven bending of diarylethene mixed crystals
• Authors of publication: Ohshima, Satoko; Morimoto, Masakazu; Irie, Masahiro
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5746
• a: 15.141 ± 0.004 Å
• b: 18.267 ± 0.005 Å
• c: 19.761 ± 0.005 Å
• α: 72.453 ± 0.005°
• β: 86.674 ± 0.006°
• γ: 77.582 ± 0.006°
• Cell volume: 5089 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No