Information card for entry 2017726

Structure parameters

• Common name: di(4-ethylamino-3-nitrobenzene)sulfone
• Chemical name: bis(4-ethylamino-3-nitrophenyl) sulfone
• Formula: C16 H18 N4 O6 S
• Calculated formula: C16 H18 N4 O6 S
• SMILES: S(=O)(=O)(c1cc(N(=O)=O)c(NCC)cc1)c1cc(N(=O)=O)c(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: 15.514 ± 0.005 Å
• b: 8.573 ± 0.004 Å
• c: 15.012 ± 0.005 Å
• α: 90°
• β: 115.647 ± 0.012°
• γ: 90°
• Cell volume: 1799.9 ± 1.2 ų
• Cell temperature: 210 ± 1 K
• Ambient diffraction temperature: 210 ± 1 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes