Information card for entry 2016986

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine
• Formula: C20 H24 N6 O8
• Calculated formula: C20 H24 N6 O8
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)NCCCCCCCCNc1c(cc(cc1)N(=O)=O)N(=O)=O
• 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: 4.674 ± 0.0001 Å
• b: 25.7389 ± 0.0008 Å
• c: 8.9254 ± 0.0003 Å
• α: 90°
• β: 94.949 ± 0.001°
• γ: 90°
• Cell volume: 1069.75 ± 0.05 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes