Information card for entry 4120705

Structure parameters

• Formula: C47 H30 N6 O8
• Calculated formula: C47 H30 N6 O8
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.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: 9.882 ± 0.0004 Å
• b: 10.053 ± 0.0005 Å
• c: 21.2051 ± 0.0009 Å
• α: 81.036 ± 0.001°
• β: 78.409 ± 0.001°
• γ: 62.916 ± 0.001°
• Cell volume: 1832.33 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No