Information card for entry 2223546

Structure parameters

• Chemical name: (<i>E</i>)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol
• Formula: C13 H10 Br N O2
• Calculated formula: C13 H10 Br N O2
• SMILES: c1(c(c(ccc1)O)O)/C=N/c1cc(ccc1)Br
• Title of publication: (<i>E</i>)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study
• Authors of publication: Keleşoğlu, Zeynep; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2410 - o2411
• a: 4.7411 ± 0.0002 Å
• b: 18.9447 ± 0.0006 Å
• c: 26.1417 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348.01 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes