Information card for entry 2100586

Structure parameters

• Chemical name: N-(3-iodophenyl)-4-nitrobenzamide
• Formula: C13 H9 I N2 O3
• Calculated formula: C13 H9 I N2 O3
• SMILES: c1(ccc(N(=O)=O)cc1)C(=O)Nc1cc(I)ccc1
• Title of publication: Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures
• Authors of publication: Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 931 - 943
• a: 7.4798 ± 0.0002 Å
• b: 14.0889 ± 0.0007 Å
• c: 11.8138 ± 0.0006 Å
• α: 90°
• β: 93.259 ± 0.003°
• γ: 90°
• Cell volume: 1242.95 ± 0.09 ų
• Cell temperature: 120 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2749
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No