Information card for entry 2100144

Structure parameters

• Chemical name: N-(3-Iodophenyl)-3-nitrophthalimide
• Formula: C14 H7 I N2 O4
• Calculated formula: C14 H7 I N2 O4
• SMILES: N1(C(=O)c2c(C1=O)c(N(=O)=O)ccc2)c1cc(I)ccc1
• 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: 6.807 ± 0.0001 Å
• b: 13.0955 ± 0.0002 Å
• c: 14.8369 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.58 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No