Information card for entry 4108069

Structure parameters

• Formula: C56 H50 F6 O3 S2
• Calculated formula: C56 H50 F6 O3 S2
• SMILES: s1c(cc(c1C)C1=C(c2c(sc(c3ccc(cc3)C(=O)OCCCCc3c4ccc5c6c4c(cc3)ccc6ccc5)c2)C)C(C(C1(F)F)(F)F)(F)F)c1ccc(cc1)OCCCCCCCC
• Title of publication: Reversible Photoinduced Change in Molecular Ordering of Diarylethene Derivatives at a Solution-HOPG Interface
• Authors of publication: Ryota Arai; Shinobu Uemura; Masahiro Irie; Kenji Matsuda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9371 - 9379
• a: 8.324 ± 0.003 Å
• b: 12.866 ± 0.004 Å
• c: 23.101 ± 0.008 Å
• α: 83.494 ± 0.005°
• β: 80.571 ± 0.005°
• γ: 82.972 ± 0.005°
• Cell volume: 2411.3 ± 1.4 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No