Information card for entry 2100587

Structure parameters

• Chemical name: N-(4-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)Nc1ccc(I)cc1
• 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: 5.1047 ± 0.0003 Å
• b: 15.3015 ± 0.0009 Å
• c: 16.4806 ± 0.0009 Å
• α: 95.356 ± 0.002°
• β: 95.498 ± 0.002°
• γ: 91.15 ± 0.002°
• Cell volume: 1275.23 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.6712 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No