Information card for entry 4023437

Structure parameters

• Formula: C40 H35 N3 O4
• Calculated formula: C40 H35 N3 O4
• SMILES: c12C(=O)N(C(=O)c1c(c1C(=O)N(C(=O)c1c2C#Cc1ccccc1)CCCC)C#Cc1ccccc1)CCCC.c1(ccccc1)N
• 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: 11.0544 ± 0.0017 Å
• b: 11.7383 ± 0.0019 Å
• c: 12.414 ± 0.003 Å
• α: 97.034 ± 0.01°
• β: 94.325 ± 0.009°
• γ: 90.674 ± 0.006°
• Cell volume: 1593.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No