Information card for entry 2102574

Structure parameters

• Chemical name: 2-Iodo-N-(2-nitrobenzyl))aniline
• Formula: C13 H11 I N2 O2
• Calculated formula: C13 H11 I N2 O2
• SMILES: N(Cc1c(N(=O)=O)cccc1)c1c(I)cccc1
• 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: 8.1685 ± 0.0001 Å
• b: 10.8834 ± 0.0002 Å
• c: 15.4372 ± 0.0002 Å
• α: 76.9219 ± 0.0009°
• β: 80.0727 ± 0.0007°
• γ: 74.2167 ± 0.0007°
• Cell volume: 1277.36 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No