Information card for entry 2015048

Structure parameters

• Chemical name: 2-iodo-N-(3-nitrobenzylidene)aniline
• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• SMILES: N(=C\c1cc(N(=O)=O)ccc1)/c1c(I)cccc1
• 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: 12.683 ± 0.0007 Å
• b: 14.9491 ± 0.0008 Å
• c: 6.8707 ± 0.0004 Å
• α: 90°
• β: 97.849 ± 0.001°
• γ: 90°
• Cell volume: 1290.48 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes