Information card for entry 2102587

Structure parameters

• Chemical name: N-benzylidene-4-carboxyaniline
• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: N(=C\c1ccccc1)/c1ccc(cc1)C(=O)O
• 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: 6.6193 ± 0.0005 Å
• b: 30.381 ± 0.002 Å
• c: 7.5764 ± 0.0006 Å
• α: 90°
• β: 134.151 ± 0.001°
• γ: 90°
• Cell volume: 1093.21 ± 0.14 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: 0.0466
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes