Information card for entry 2210368

Structure parameters

• Chemical name: 2-iodo-4-nitro-N-(trifluoroacetyl)aniline
• Formula: C8 H4 F3 I N2 O3
• Calculated formula: C8 H4 F3 I N2 O3
• SMILES: c1(c(cc(cc1)N(=O)=O)I)NC(=O)C(F)(F)F
• Title of publication: 2-Iodo-4-nitro-<i>N</i>-(trifluoroacetyl)aniline: sheets built from iodo‒nitro and nitro‒nitro interactions
• Authors of publication: Garden, Simon J.; Wardell, James L.; Low, John N.; Skakle, Janet M. S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3762 - o3764
• a: 14.6372 ± 0.0003 Å
• b: 5.0029 ± 0.0002 Å
• c: 15.2723 ± 0.0003 Å
• α: 90°
• β: 110.318 ± 0.002°
• γ: 90°
• Cell volume: 1048.78 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes