Information card for entry 2229758

Structure parameters

• Chemical name: 2-(2-Iodophenyl)isoindoline-1,3-dione
• Formula: C14 H8 I N O2
• Calculated formula: C14 H8 I N O2
• SMILES: C1(=O)c2ccccc2C(=O)N1c1c(cccc1)I
• Title of publication: 2-(2-Iodophenyl)isoindoline-1,3-dione
• Authors of publication: Demirtaş, Güneş; Dege, Necmi; Alaman Ağar, Ayşen; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o857
• a: 11.5318 ± 0.0005 Å
• b: 8.0597 ± 0.0002 Å
• c: 15.6134 ± 0.0007 Å
• α: 90°
• β: 118.157 ± 0.003°
• γ: 90°
• Cell volume: 1279.42 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes