Information card for entry 2019205

Structure parameters

• Chemical name: 2,4-Dinitro-<i>N</i>-(2-phenylethyl)aniline
• Formula: C14 H13 N3 O4
• Calculated formula: C14 H13 N3 O4
• SMILES: O=N(=O)c1c(NCCc2ccccc2)ccc(N(=O)=O)c1
• Title of publication: A series of <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents
• Authors of publication: Wade, Colin B.; Mohanty, Dillip K.; Squattrito, Philip J.; Amato, Nicholas J.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1383 - 1389
• a: 7.235 ± 0.002 Å
• b: 7.282 ± 0.002 Å
• c: 13.512 ± 0.004 Å
• α: 88.714 ± 0.005°
• β: 85.131 ± 0.005°
• γ: 67.239 ± 0.005°
• Cell volume: 654 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No