Information card for entry 2012882

Structure parameters

• Chemical name: 2-iodo-N-(3-Nitrobenzyl)aniline
• Formula: C13 H11 I N2 O2
• Calculated formula: C13 H11 I N2 O2
• SMILES: N(c1c(I)cccc1)Cc1cc(N(=O)=O)ccc1
• Title of publication: 2-Iodo-<i>N</i>-(3-nitrobenzyl)aniline and 3-iodo-<i>N</i>-(3-nitrobenzyl)aniline exhibit entirely different patterns of supramolecular aggregation
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M, S.; Wardell, Solange M. S. V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o487 - o490
• a: 11.4056 ± 0.0003 Å
• b: 8.7364 ± 0.0003 Å
• c: 12.8357 ± 0.0005 Å
• α: 90°
• β: 109.005 ± 0.0012°
• γ: 90°
• Cell volume: 1209.28 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes