Information card for entry 4511328

Structure parameters

• Chemical name: DMSO solvate of N-(4-iodophenyl)-N'-(4'-nitrophenyl)-urea
• Formula: C15 H16 I N3 O4 S
• Calculated formula: C15 H16 I N3 O4 S
• SMILES: Ic1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.S(=O)(C)C
• Title of publication: Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
• Authors of publication: Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2675 - 2690
• a: 10.184 ± 0.002 Å
• b: 13.346 ± 0.003 Å
• c: 15.502 ± 0.003 Å
• α: 66.82 ± 0.03°
• β: 88.22 ± 0.03°
• γ: 68.75 ± 0.03°
• Cell volume: 1789.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4504254
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No