Information card for entry 2015199

Structure parameters

• Chemical name: N-(2-iodophenyl)-2-nitrobenzamide
• Formula: C13 H9 I N2 O3
• Calculated formula: C13 H9 I N2 O3
• SMILES: Ic1c(NC(=O)c2c(N(=O)=O)cccc2)cccc1
• Title of publication: Contrasting three-dimensional framework structures in the isomeric pair 2-iodo-<i>N</i>-(2-nitrophenyl)benzamide and <i>N</i>-(2-iodophenyl)-2-nitrobenzamide
• Authors of publication: Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o634 - o638
• a: 8.8908 ± 0.0002 Å
• b: 9.7468 ± 0.0002 Å
• c: 15.0112 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.82 ± 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: 0.0173
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes