Information card for entry 4023439

Structure parameters

• Formula: C44 H35 N2 O5
• Calculated formula: C44 H35 N2 O5
• 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: 5.622 ± 0.0013 Å
• b: 12.437 ± 0.004 Å
• c: 12.453 ± 0.003 Å
• α: 91.915 ± 0.014°
• β: 93.75 ± 0.01°
• γ: 97.711 ± 0.014°
• Cell volume: 860.2 ± 0.4 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: 0.0506
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No