Information card for entry 2210115

Structure parameters

• Chemical name: N'-(3,5-Dinitrobenzoyl)-N,N-diethylthiourea
• Formula: C12 H14 N4 O5 S
• Calculated formula: C12 H14 N4 O5 S
• SMILES: S=C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)N(CC)CC
• Title of publication: <i>N</i>'-(3,5-Dinitrobenzoyl)-<i>N</i>,<i>N</i>-diethylthiourea
• Authors of publication: Emen, Fatih Mehmet; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3814 - o3815
• a: 7.6702 ± 0.0013 Å
• b: 20.626 ± 0.004 Å
• c: 9.2393 ± 0.0016 Å
• α: 90°
• β: 99.41 ± 0.003°
• γ: 90°
• Cell volume: 1442 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes