Information card for entry 2233410

Structure parameters

• Chemical name: (<i>E</i>)-4-{[(Pyridin-4-ylmethylidene)amino]methyl}benzoic acid
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: OC(=O)c1ccc(C/N=C/c2ccncc2)cc1
• Title of publication: (<i>E</i>)-4-{[(Pyridin-4-ylmethylidene)amino]methyl}benzoic acid
• Authors of publication: Han, Sun Hwa; Lee, Soon W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o294
• a: 4.2613 ± 0.0001 Å
• b: 26.5565 ± 0.0006 Å
• c: 10.3983 ± 0.0002 Å
• α: 90°
• β: 98.123 ± 0.001°
• γ: 90°
• Cell volume: 1164.92 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes