Information card for entry 2012818

Structure parameters

• Chemical name: N-(2-Iodobenzylidene)-3-nitroaniline
• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• SMILES: c1(/N=C/c2c(I)cccc2)cc(N(=O)=O)ccc1
• Title of publication: <i>N</i>-(2-Iodobenzylidene)-3-nitroaniline: sheets formed by a combination of C—H···O hydrogen bonds and two aromatic π‒π-stacking interactions
• Authors of publication: Wardell, James L.; Wardell, Solange M. S. V.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o428 - o430
• a: 7.7405 ± 0.0002 Å
• b: 8.3297 ± 0.0002 Å
• c: 11.3317 ± 0.0003 Å
• α: 82.257 ± 0.0009°
• β: 71.5605 ± 0.0008°
• γ: 62.7543 ± 0.001°
• Cell volume: 616.17 ± 0.03 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: 0.03
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes