Information card for entry 2228045

Structure parameters

• Chemical name: <i>N</i>-(Diethylcarbamothioyl)-4-nitrobenzamide
• Formula: C12 H15 N3 O3 S
• Calculated formula: C12 H15 N3 O3 S
• SMILES: S=C(NC(=O)c1ccc(N(=O)=O)cc1)N(CC)CC
• Title of publication: <i>N</i>-(Diethylcarbamothioyl)-4-nitrobenzamide
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Jasinski, Jerry P.; Butcher, Ray J.; Rizwan, Hussain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2589
• a: 6.884 ± 0.005 Å
• b: 19.237 ± 0.005 Å
• c: 10.146 ± 0.005 Å
• α: 90°
• β: 92.983 ± 0.005°
• γ: 90°
• Cell volume: 1341.8 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0439
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes