Information card for entry 2102600

Structure parameters

• Chemical name: N-(4-nitrobenzylidene)aniline
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: N(=C\c1ccc(N(=O)=O)cc1)/c1ccccc1
• Title of publication: Conformational change of <i>N</i>-benzylideneanilines in crystals
• Authors of publication: Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 589 - 597
• a: 14.2105 ± 0.0012 Å
• b: 10.6596 ± 0.0009 Å
• c: 14.8045 ± 0.0012 Å
• α: 90°
• β: 101.228 ± 0.002°
• γ: 90°
• Cell volume: 2199.6 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0463
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes