Information card for entry 2015461

Structure parameters

• Chemical name: N-(2-Hydroxy-3-iodo-5-nitrobenzylidene)-3-nitroaniline
• Formula: C13 H8 I N3 O5
• Calculated formula: C13 H8 I N3 O5
• SMILES: c1(c(c(cc(c1)N(=O)=O)I)O)/C=N/c1cc(ccc1)N(=O)=O
• Title of publication: <i>N</i>-(2-Hydroxy-3-iodo-5-nitrobenzylidene)-3-nitroaniline: conformational isomers linked into complex sheets by five C—H···O hydrogen bonds and a two-centre iodo‒nitro interaction
• Authors of publication: Low, John N.; Skakle, Janet M. S.; Garden, Simon J.; Wardell, James L.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o441 - o443
• a: 9.2957 ± 0.0004 Å
• b: 27.5905 ± 0.0013 Å
• c: 11.0084 ± 0.0005 Å
• α: 90°
• β: 93.83 ± 0.002°
• γ: 90°
• Cell volume: 2817.1 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.1619
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes