Information card for entry 1502862

Structure parameters

• Formula: C46 H40 N2 O6
• Calculated formula: C46 H40 N2 O6
• SMILES: O=N(=O)c1ccc2c(c1)/C(=C\1CCCc3c1cc(cc3)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc3c(c1)cccc3)c1c(C=C2)ccc(N(=O)=O)c1
• 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: 10.9995 ± 0.0003 Å
• b: 14.5737 ± 0.0004 Å
• c: 12.0336 ± 0.0004 Å
• α: 90°
• β: 95.381 ± 0.001°
• γ: 90°
• Cell volume: 1920.53 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No