Information card for entry 2102591

Structure parameters

• Chemical name: N-(4-nitrobenzylidene)-4-methoxyaniline
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: N(=C\c1ccc(N(=O)=O)cc1)/c1ccc(OC)cc1
• Title of publication: Torsional vibration and central bond length of <i>N</i>-benzylideneanilines
• 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: 578 - 588
• a: 12.7478 ± 0.0007 Å
• b: 6.9429 ± 0.0004 Å
• c: 13.998 ± 0.0008 Å
• α: 90°
• β: 102.446 ± 0.001°
• γ: 90°
• Cell volume: 1209.8 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes