Information card for entry 2005456

Structure parameters

• Chemical name: m-nitro-N-(p-methoxybenzylidene)aniline
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: N(=O)(=O)c1cccc(c1)/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: 16.535 ± 0.005 Å
• b: 3.8939 ± 0.001 Å
• c: 19.89 ± 0.005 Å
• α: 90°
• β: 111.87 ± 0.008°
• γ: 90°
• Cell volume: 1188.5 ± 0.6 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: 0.0932
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections: 0.1765
• Weighted residual factors for significantly intense reflections: 0.1674
• Goodness-of-fit parameter for all reflections: 1.221
• Goodness-of-fit parameter for significantly intense reflections: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No