Information card for entry 2103446

Structure parameters

• Chemical name: 2-Nitrobenzylidene-3'-iodoaniline
• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• SMILES: c1(c(N(=O)=O)cccc1)/C=N/c1cc(I)ccc1
• Title of publication: Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions
• Authors of publication: Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 864 - 876
• a: 12.0589 ± 0.0006 Å
• b: 4.5562 ± 0.0002 Å
• c: 22.9725 ± 0.0014 Å
• α: 90°
• β: 97.397 ± 0.0018°
• γ: 90°
• Cell volume: 1251.67 ± 0.11 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: 0.0574
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes