Information card for entry 2017724

Structure parameters

• Common name: 4-nitro-N,N'-diethylbenzene-1,3-diamine
• Chemical name: <i>N</i>,<i>N</i>'-Diethyl-4-nitrobenzene-1,3-diamine
• Formula: C10 H15 N3 O2
• Calculated formula: C10 H15 N3 O2
• SMILES: O=N(=O)c1c(NCC)cc(NCC)cc1
• Title of publication: <i>N</i>,<i>N</i>'-Diethyl-4-nitrobenzene-1,3-diamine, 2,6-bis(ethylamino)-3-nitrobenzonitrile and bis(4-ethylamino-3-nitrophenyl) sulfone
• Authors of publication: Payne, Thomas J.; Thurman, Chad R.; Yu, Hao; Sun, Qian; Mohanty, Dillip K.; Squattrito, Philip J.; Giolando, Mark-Robin; Brue, Christopher R.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o369 - o373
• a: 7.8148 ± 0.0005 Å
• b: 20.9889 ± 0.0014 Å
• c: 13.2464 ± 0.0009 Å
• α: 90°
• β: 91.21 ± 0.002°
• γ: 90°
• Cell volume: 2172.2 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes