Information card for entry 4518539

Structure parameters

• Formula: C41 H25 N3 O4
• Calculated formula: C41 H25 N3 O4
• SMILES: C1(=O)c2cc(c3c4ccc5C(=O)N(C(=O)c6ccc(c7ccc(C(=O)N1[C@@H](c1ccccc1)C)c2c37)c4c56)[C@@H](c1ccccc1)C)C#N
• Title of publication: Bay-Substitution Effect of Perylene Diimides on Supramolecular Chirality and Optoelectronic Properties of Their Self-Assembled Nanostructures.
• Authors of publication: Shang, Xiaobo; Ahn, Jaeyong; Lee, Jeong Hyeon; Kim, Jin Chul; Ohtsu, Hiroyoshi; Choi, Wanuk; Song, Inho; Kwak, Sang Kyu; Oh, Joon Hak
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 12278 - 12285
• a: 7.836 ± 0.0016 Å
• b: 21.112 ± 0.004 Å
• c: 18.169 ± 0.004 Å
• α: 90°
• β: 101.14 ± 0.03°
• γ: 90°
• Cell volume: 2949.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.149
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.3001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No