Information card for entry 7202431

Structure parameters

• Common name: mIPU
• Chemical name: 1,3-bis(m-iodophenyl) urea
• Formula: C13 H10 I2 N2 O
• Calculated formula: C13 H10 I2 N2 O
• SMILES: c1(cc(ccc1)I)NC(=O)Nc1cc(ccc1)I
• Title of publication: Halogen/methyl exchange in a series of isostructural 1,3-bis(m-dihalophenyl)ureas
• Authors of publication: Capacci-Daniel, Christina; Dehghan, Shoaleh; Wurster, Victoria M.; Basile, Joseph A.; Hiremath, Rupa; Sarjeant, Amy A.; Swift, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1875
• a: 9.6345 ± 0.0011 Å
• b: 15.3998 ± 0.0014 Å
• c: 4.5673 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 677.65 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.021
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No