Information card for entry 2012883

Structure parameters

• Chemical name: 3-iodo-N-(3-Nitrobenzyl)aniline
• Formula: C13 H11 I N2 O2
• Calculated formula: C13 H11 I N2 O2
• SMILES: c1(NCc2cc(N(=O)=O)ccc2)cc(I)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: 7.9024 ± 0.0005 Å
• b: 28.7265 ± 0.0015 Å
• c: 11.3019 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2565.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes