Information card for entry 1519920

Structure parameters

• Chemical name: N,N'-bis(3-Iodophenyl)urea
• Formula: C13 H10 I2 N2 O
• Calculated formula: C13 H10 I2 N2 O
• SMILES: Ic1cc(NC(=O)Nc2cc(I)ccc2)ccc1
• Title of publication: N,N'-bis(3-Iodophenyl)urea
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 683
• a: 9.6365 ± 0.0003 Å
• b: 15.3873 ± 0.0005 Å
• c: 4.567 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 677.19 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No