Information card for entry 1502860

Structure parameters

• Formula: C46 H42 N2 O6 S
• Calculated formula: C46 H42 N2 O6 S
• SMILES: S1C2(c3c(ccc(N(=O)=O)c3)C=Cc3ccc(N(=O)=O)cc23)[C@]21CCCc1c2cc(cc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1cc2c(cc1)cccc2
• Title of publication: Diastereoselective, synergistic dual-mode optical switch with integrated chirochromic helicene and photochromic bis-azobenzene moieties.
• Authors of publication: Chen, Wen-Ching; Lee, Yi-Wei; Chen, Chien-Tien
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1472 - 1475
• a: 10.3491 ± 0.0004 Å
• b: 13.9142 ± 0.0006 Å
• c: 14.5174 ± 0.0007 Å
• α: 90°
• β: 92.506 ± 0.002°
• γ: 90°
• Cell volume: 2088.5 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No