Information card for entry 2019206

Structure parameters

• Common name: 2,4-dinitro-1,5-bis-N-(2-phenylethyl)aminobenzene
• Chemical name: 4,6-Dinitro-<i>N</i>,<i>N</i>'-bis(2-phenylethyl)benzene-1,3-diamine
• Formula: C22 H22 N4 O4
• Calculated formula: C22 H22 N4 O4
• SMILES: O=N(=O)c1c(NCCc2ccccc2)cc(NCCc2ccccc2)c(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: 8.1121 ± 0.0007 Å
• b: 10.1819 ± 0.0008 Å
• c: 13.1018 ± 0.0011 Å
• α: 93.466 ± 0.001°
• β: 106.595 ± 0.001°
• γ: 106.932 ± 0.001°
• Cell volume: 979.88 ± 0.14 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: 0.0601
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No