Information card for entry 2013985

Structure parameters

• Chemical name: 4-(2-chlorophenyldiazenyl)-2- {[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one
• Formula: C17 H18 Cl N3 O4
• Calculated formula: C17 H18 Cl N3 O4
• SMILES: Clc1c(N=Nc2cc(c([O-])cc2)\C=[NH+]/C(CO)(CO)CO)cccc1
• Title of publication: 5-(2-Chlorophenyldiazenyl)salicylaldehyde and 4-(2-chlorophenyldiazenyl)-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2<i>H</i>)-one
• Authors of publication: Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Büyükgüngör, Orhan; Lönnecke, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o318 - o320
• a: 16.122 ± 0.003 Å
• b: 8.3847 ± 0.0012 Å
• c: 13.359 ± 0.002 Å
• α: 90°
• β: 110.689 ± 0.003°
• γ: 90°
• Cell volume: 1689.4 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes