Information card for entry 4103654

Structure parameters

• Formula: C39 H43 N O8
• Calculated formula: C39 H43 N O8
• SMILES: O[C@H](c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)C[NH3+].O[C@@H](c1ccccc1)C(=O)[O-].OCC
• Title of publication: Tunable Chiral Reaction Media Based on Two-Component Liquid Crystals: Regio-, Diastereo-, and Enantiocontrolled Photodimerization of Anthracenecarboxylic Acids
• Authors of publication: Yasuhiro Ishida; Ammathnadu S. Achalkumar; Shun-ya Kato; Yukiko Kai; Aya Misawa; Yumi Hayashi; Kuniyo Yamada; Yuki Matsuoka; Motoo Shiro; Kazuhiko Saigo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17435 - 17446
• a: 5.8081 ± 0.0003 Å
• b: 12.9504 ± 0.0005 Å
• c: 45.9633 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3457.2 ± 0.3 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No