Information card for entry 2206785

Structure parameters

• Chemical name: 1-[(4-Nitrophenoxy)acetyl]-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazolin-2-yl)urea dimethylformamide solvate
• Formula: C14 H16 N6 O6 S2
• Calculated formula: C14 H16 N6 O6 S2
• SMILES: c1(ccc(cc1)OCC(=O)NC(=O)NC1=NNC(=S)S1)N(=O)=O.CN(C)C=O
• Title of publication: 1-[(4-Nitrophenoxy)acetyl]-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazolin-2-yl)urea dimethylformamide solvate
• Authors of publication: Song, Xin-Jian; Tan, Xiao-Hong; Li, Yao-Hua; Zhang, Zheng-Wen; Wang, Yan-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3066 - o3068
• a: 7.9981 ± 0.0012 Å
• b: 11.3139 ± 0.0016 Å
• c: 12.0232 ± 0.0017 Å
• α: 68.893 ± 0.002°
• β: 70.744 ± 0.002°
• γ: 70.897 ± 0.002°
• Cell volume: 931 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No