Information card for entry 2016610

Structure parameters

• Chemical name: 1,3-bis(n-octylamino)-2-nitrobenzene
• Formula: C22 H39 N3 O2
• Calculated formula: C22 H39 N3 O2
• SMILES: c1(c(cccc1NCCCCCCCC)NCCCCCCCC)N(=O)=O
• Title of publication: 1,3-Bis(ethylamino)-2-nitrobenzene, 1,3-bis(<i>n</i>-octylamino)-2-nitrobenzene and 4-ethylamino-2-methyl-1<i>H</i>-benzimidazole
• Authors of publication: Walczak, Christopher P.; Yonkey, Matthew M.; Squattrito, Philip J.; Mohanty, Dillip K.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o248 - o251
• a: 21.5603 ± 0.0016 Å
• b: 9.1066 ± 0.0007 Å
• c: 12.6778 ± 0.001 Å
• α: 90°
• β: 121.56 ± 0.002°
• γ: 90°
• Cell volume: 2121 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes