Information card for entry 2100141

Structure parameters

• Chemical name: N-(3-Iodophenyl)-4-nitrophthalimide
• Formula: C14 H7 I N2 O4
• Calculated formula: C14 H7 I N2 O4
• SMILES: N1(C(=O)c2c(C1=O)cc(N(=O)=O)cc2)c1cc(ccc1)I
• Title of publication: Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 227 - 237
• a: 7.9592 ± 0.0009 Å
• b: 6.5708 ± 0.0007 Å
• c: 25.648 ± 0.003 Å
• α: 90°
• β: 97.96 ± 0.003°
• γ: 90°
• Cell volume: 1328.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.2007
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No