Information card for entry 4504248

Structure parameters

• Formula: C13 H10 I N3 O3
• Calculated formula: C13 H10 I N3 O3
• SMILES: Ic1cc(NC(=O)Nc2ccc(N(=O)=O)cc2)ccc1
• 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: 8.4419 ± 0.0017 Å
• b: 12.987 ± 0.003 Å
• c: 12.399 ± 0.003 Å
• α: 90°
• β: 96.59 ± 0.03°
• γ: 90°
• Cell volume: 1350.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No