Information card for entry 2100582

Structure parameters

• Chemical name: N-(2-iodophenyl)-3-nitrobenzamide
• Formula: C13 H9 I N2 O3
• Calculated formula: C13 H9 I N2 O3
• SMILES: c1(cc(ccc1)N(=O)=O)C(=O)Nc1c(cccc1)I
• 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: 13.1804 ± 0.0003 Å
• b: 7.5099 ± 0.0002 Å
• c: 13.8849 ± 0.0003 Å
• α: 90°
• β: 111.163 ± 0.0012°
• γ: 90°
• Cell volume: 1281.68 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No