Information card for entry 2102573

Structure parameters

• Chemical name: 4-Iodo-N-(3-nitrobenzyl))aniline
• Formula: C13 H11 I N2 O2
• Calculated formula: C13 H11 I N2 O2
• SMILES: N(Cc1cc(N(=O)=O)ccc1)c1ccc(I)cc1
• Title of publication: Isomeric iodo-<i>N</i>-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions
• 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 B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 472 - 480
• a: 21.2778 ± 0.0015 Å
• b: 8.1809 ± 0.0005 Å
• c: 7.2793 ± 0.0004 Å
• α: 90°
• β: 94.316 ± 0.002°
• γ: 90°
• Cell volume: 1263.53 ± 0.14 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: 0.0727
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No