Information card for entry 2230115

Structure parameters

• Chemical name: 1-(4,6-Dimethylpyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea monohydrate
• Formula: C14 H14 N6 O6 S
• Calculated formula: C14 H14 N6 O6 S
• SMILES: S=C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)Nc1nc(cc(n1)C)C.O
• Title of publication: 1-(4,6-Dimethylpyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea monohydrate
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Wong, Wing-Tak; Hussain, Rizwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1094
• a: 6.7892 ± 0.0006 Å
• b: 10.1823 ± 0.0009 Å
• c: 24.267 ± 0.002 Å
• α: 90°
• β: 92.901 ± 0.001°
• γ: 90°
• Cell volume: 1675.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes