Information card for entry 4126900

Structure parameters

• Formula: C44 H22 N4 O8
• Calculated formula: C44 H22 N4 O8
• SMILES: c1ccc(cc1)N1C(=O)c2c(C1=O)c(c1c(c2)C(=O)N(C1=O)c1ccccc1)c1c2C(=O)N(c3ccccc3)C(=O)c2cc2c1C(=O)N(C2=O)c1ccccc1
• Title of publication: X-Shaped Oligomeric Pyromellitimide Polyradicals.
• Authors of publication: Wu, Yilei; Han, Ji-Min; Hong, Michael; Krzyaniak, Matthew D.; Blackburn, Anthea K.; Fernando, Isurika R.; Cao, Dennis D.; Wasielewski, Michael R.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.469 ± 0.002 Å
• b: 15.469 ± 0.002 Å
• c: 34.551 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8267.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No