Information card for entry 1502861

Structure parameters

• Formula: C46 H46 N2 O2 S
• Calculated formula: C46 H46 N2 O2 S
• SMILES: S1C2(c3cc(N)ccc3C=Cc3ccc(N)cc23)[C@@]21CCCc1c2cc(cc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc2c(c1)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: 15.0278 ± 0.0004 Å
• b: 8.3561 ± 0.0003 Å
• c: 15.8925 ± 0.0005 Å
• α: 90°
• β: 113.371 ± 0.002°
• γ: 90°
• Cell volume: 1831.95 ± 0.1 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: 0.1651
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No