Information card for entry 2234650

Structure parameters

• Chemical name: <i>N</i>-(2-Nitrophenylcarbamothioyl)acetamide
• Formula: C9 H9 N3 O3 S
• Calculated formula: C9 H9 N3 O3 S
• SMILES: S=C(Nc1c(N(=O)=O)cccc1)NC(=O)C
• Title of publication: <i>N</i>-(2-Nitrophenylcarbamothioyl)acetamide
• Authors of publication: Shahwar, Durre; Tahir, M. Nawaz; Chohan, Muhammad Mansha; Khan, Muhammad Akmal; Ahmad, Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1578
• a: 4.1992 ± 0.0001 Å
• b: 11.6081 ± 0.0003 Å
• c: 22.1035 ± 0.0006 Å
• α: 90°
• β: 94.815 ± 0.001°
• γ: 90°
• Cell volume: 1073.63 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes