Information card for entry 4023440

Structure parameters

• Formula: C50 H42 N4 O4
• Calculated formula: C50 H42 N4 O4
• SMILES: c12C(=O)N(C(=O)c2c(c2C(=O)N(C(=O)c2c1C#Cc1ccccc1)CCCC)C#Cc1ccccc1)CCCC.[nH]1c2ccccc2cc1.[nH]1c2ccccc2cc1
• Title of publication: Novel Pyromellitic Diimide-Based Macrocycle with a Linear π-Electronic System and Bis(phenylethynyl)pyromellitic Diimide: Syntheses, Structures, Photophysical Properties, and Redox Characteristics
• Authors of publication: Shin-ichiro Kato; Yasuhiro Nonaka; Toshiaki Shimasaki; Kenta Goto; Teruo Shinmyozu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4063 - 4075
• a: 12.753 ± 0.003 Å
• b: 5.7366 ± 0.0011 Å
• c: 27.35 ± 0.005 Å
• α: 90°
• β: 93.27 ± 0.009°
• γ: 90°
• Cell volume: 1997.7 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No