Information card for entry 4518538

Structure parameters

• Formula: C40.5 H24.75 Br2 Cl0.75 N2 O4
• Calculated formula: C40.4255 H24.851 Br2 Cl0.851 N2 O4
• 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: 8.183 ± 0.0016 Å
• b: 22.095 ± 0.004 Å
• c: 17.827 ± 0.004 Å
• α: 90°
• β: 102.33 ± 0.03°
• γ: 90°
• Cell volume: 3148.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No