Information card for entry 2242400

Structure parameters

• Chemical name: (<i>E</i>)-4-[({4-[(Pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol
• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: Oc1ccc(cc1)CNc1ccc(/N=C/c2ncccc2)cc1
• Title of publication: Crystal structure and DFT study of (<i>E</i>)-4-[({4-[(pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol
• Authors of publication: Faizi, Md. Serajul Haque; Dege, Necmi; Iskenderov, Turganbay S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 410 - 413
• a: 10.5652 ± 0.0007 Å
• b: 7.9136 ± 0.0006 Å
• c: 20.8153 ± 0.0013 Å
• α: 90°
• β: 118.408 ± 0.004°
• γ: 90°
• Cell volume: 1530.77 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes