Information card for entry 2015049

Structure parameters

• Chemical name: 3-iodo-N-(2-nitrobenzylidene)aniline
• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• SMILES: Ic1cc(/N=C/c2c(N(=O)=O)cccc2)ccc1
• Title of publication: Solvent-dependent polymorphism in isomeric <i>N</i>-(nitrobenzylidene)iodoanilines
• Authors of publication: Ferguson, George; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o445 - o449
• a: 12.5676 ± 0.0004 Å
• b: 7.8818 ± 0.0002 Å
• c: 13.511 ± 0.0004 Å
• α: 90°
• β: 109.633 ± 0.0013°
• γ: 90°
• Cell volume: 1260.53 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes