Information card for entry 2005457

Structure parameters

• Chemical name: p-nitro-N-(p-methoxybenzylidene)aniline
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: O=N(=O)c1ccc(cc1)/N=C/c1ccc(cc1)OC
• Title of publication: Conformational Flexibility in <i>N</i>-Benzylideneanilines
• Authors of publication: Clegg, W.; Elsegood, M. R. J.; Heath, S. L.; Houlton, A.; Shipman, M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2548 - 2552
• a: 11.4508 ± 0.001 Å
• b: 7.3793 ± 0.0007 Å
• c: 29.047 ± 0.003 Å
• α: 90 ± 0.002°
• β: 99.642 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 2419.8 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.0937
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No