Information card for entry 4023438

Structure parameters

• Formula: C76 H66 N4 O10
• Calculated formula: C76 H66 N4 O10
• 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: 10.3736 ± 0.0016 Å
• b: 11.7914 ± 0.0017 Å
• c: 13.109 ± 0.003 Å
• α: 92.585 ± 0.009°
• β: 105.107 ± 0.009°
• γ: 102.001 ± 0.007°
• Cell volume: 1505.9 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No