Information card for entry 4023435

Structure parameters

• Formula: C100 H100 N4 O12
• Calculated formula: C100 H100 N4 O12
• SMILES: c12C(=O)N3C(=O)c1c(c1C(=O)N(C(=O)c1c2C#Cc1ccccc1)Cc1c(OCCCCCCCC)cc(OCCCCCCCC)c(c1)CN1C(=O)c2c(C1=O)c(c1C(=O)N(C(=O)c1c2C#Cc1ccccc1)Cc1c(OCCCCCCCC)cc(OCCCCCCCC)c(c1)C3)C#Cc1ccccc1)C#Cc1ccccc1
• 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: 8.9172 ± 0.0013 Å
• b: 13.684 ± 0.003 Å
• c: 18.767 ± 0.003 Å
• α: 70.989 ± 0.008°
• β: 76.628 ± 0.006°
• γ: 74.113 ± 0.008°
• Cell volume: 2056.7 ± 0.6 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: 0.073
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No