Information card for entry 4120704

Structure parameters

• Formula: C42 H31 N3 O3
• Calculated formula: C41 H27 N3 O2
• SMILES: O=C(NCc1c2ccc3cccc4ccc(cc1)c2c34)c1nc(ccc1)C(=O)NCc1c2ccc3cccc4ccc(cc1)c2c34
• Title of publication: Self-association and nitroaromatic-induced deaggregation of pyrene substituted pyridine amides.
• Authors of publication: Kim, Sung Kuk; Lim, Jong Min; Pradhan, Tuhin; Jung, Hyo Sung; Lynch, Vincent M.; Kim, Jong Seung; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 495 - 505
• a: 27.8949 ± 0.001 Å
• b: 27.8949 ± 0.001 Å
• c: 16.4272 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12782.4 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.711
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No