Information card for entry 2016985

Structure parameters

• Chemical name: 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine
• Formula: C28 H50 N4 O4
• Calculated formula: C28 H50 N4 O4
• SMILES: O=N(=O)c1c(NCCCCCCCCCCC)cc(NCCCCCCCCCCC)c(N(=O)=O)c1
• Title of publication: 4,6-Dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-octylbenzene-1,3-diamine, 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine and <i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine
• Authors of publication: Teng, Gary; Walczak, Christopher P.; Squattrito, Philip J.; Mohanty, Dillip K.; Scharer, William; Giolando, Mark R.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o76 - o80
• a: 4.7349 ± 0.0001 Å
• b: 15.6273 ± 0.0003 Å
• c: 19.7771 ± 0.0003 Å
• α: 87.282 ± 0.002°
• β: 88.549 ± 0.002°
• γ: 87.069 ± 0.002°
• Cell volume: 1459.44 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes