Information card for entry 2010338

Structure parameters

• Chemical name: 8-Chloro-3,6-dioxaoctyl-(E,E)-3-(3,5-dichloro-2-hydroxyphenylazo)-2-chloro- 2-but-enoat
• Formula: C16 H18 Cl4 N2 O5
• Calculated formula: C16 H18 Cl4 N2 O5
• SMILES: ClCCOCCOCCOC(=O)/C(=C(\N=N\c1cc(Cl)cc(c1O)Cl)C)Cl
• Title of publication: 8-Chloro-3,6-dioxaoctyl (<i>E</i>,<i>E</i>)-2-chloro-3-(3,5-dichloro-2-hydroxyphenylazo)-2-butenoate
• Authors of publication: Ramm, Matthias; Baumann, Hendrik; Kirschke, Klaus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2072 - 2074
• a: 7.1189 ± 0.0004 Å
• b: 25.685 ± 0.003 Å
• c: 11.1476 ± 0.0009 Å
• α: 90°
• β: 98.641 ± 0.006°
• γ: 90°
• Cell volume: 2015.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for significantly intense reflections: 2.459
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No