Information card for entry 2013345

Structure parameters

• Chemical name: 4-[(3-Chlorophenyl)diazenyl]-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: c1(cc(ccc1)Cl)N=Nc1cc(c(cc1)[O-])/C=[NH+]\C(CO)(CO)CO
• Title of publication: 4-[(3-Chlorophenyl)diazenyl]-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2<i>H</i>)-one
• Authors of publication: Odabas̨oǧlu, Mustafa; Albayrak, Çiǧdem; Büyükgüngör, Orhan; Goesmann, Helmut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o234 - o236
• a: 18.418 ± 0.004 Å
• b: 9.821 ± 0.002 Å
• c: 9.502 ± 0.0019 Å
• α: 90°
• β: 96.64 ± 0.03°
• γ: 90°
• Cell volume: 1707.2 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 293 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes