Information card for entry 1504019

Structure parameters

• Formula: C49 H44 Cl2 N2 O5
• Calculated formula: C49 H44 Cl2 N2 O5
• SMILES: Clc1c2c3c(Cl)cc4C(=O)N(c5c(C(C)C)cccc5C(C)C)C(=O)c5ccc(c6ccc7C(=O)N(c8c(C(C)C)cccc8C(C)C)C(=O)c(c1)c7c26)c3c45.OC
• Title of publication: Highly regiospecific synthetic approach to monobay-functionalized perylene bisimide and di(perylene bisimide).
• Authors of publication: Zhen, Yonggang; Qian, Hualei; Xiang, Junfeng; Qu, Jianqiang; Wang, Zhaohui
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3084 - 3087
• a: 8.5797 ± 0.0017 Å
• b: 33.294 ± 0.007 Å
• c: 15.726 ± 0.003 Å
• α: 90°
• β: 103.6 ± 0.03°
• γ: 90°
• Cell volume: 4366.2 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No