Information card for entry 2219052

Structure parameters

• Chemical name: (<i>E</i>)-2-(4-chlorophenyliminomethyl)-4-methoxyphenol
• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• SMILES: Clc1ccc(/N=C/c2c(O)ccc(OC)c2)cc1
• Title of publication: X-ray and computational structural study of (<i>E</i>)-2-(4-chlorophenyliminomethyl)-4-methoxyphenol
• Authors of publication: Özek, Arzu; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1613 - o1614
• a: 21.2642 ± 0.0019 Å
• b: 4.7101 ± 0.0003 Å
• c: 12.2175 ± 0.0012 Å
• α: 90°
• β: 93.361 ± 0.008°
• γ: 90°
• Cell volume: 1221.56 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes