Information card for entry 4120706

Structure parameters

• Formula: C14 H20 N2 O2
• Calculated formula: C14 H20 N2 O2
• SMILES: O=C(NCCC)c1cc(ccc1)C(=O)NCCC
• 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: 8.4734 ± 0.0015 Å
• b: 8.5039 ± 0.0015 Å
• c: 19.304 ± 0.003 Å
• α: 79.287 ± 0.003°
• β: 79.415 ± 0.003°
• γ: 89.781 ± 0.003°
• Cell volume: 1342.8 ± 0.4 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: 0.0663
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No