Information card for entry 2235637

Structure parameters

• Chemical name: 4,6-Dichloro-2-[(<i>E</i>)-(2-{[(<i>E</i>)-3,5-dichloro-2-oxidobenzylidene]azaniumyl}ethyl)iminiumylmethyl]phenolate
• Formula: C16 H12 Cl4 N2 O2
• Calculated formula: C16 H12 Cl4 N2 O2
• SMILES: ClC1=CC(=C/NCCN/C=C2/C=C(Cl)C=C(C2=O)Cl)/C(=O)C(=C1)Cl
• Title of publication: 4,6-Dichloro-2-[(<i>E</i>)-(2-{[(<i>E</i>)-3,5-dichloro-2-oxidobenzylidene]azaniumyl}ethyl)iminiumylmethyl]phenolate
• Authors of publication: Kia, Reza; Kargar, Hadi; Adabi Ardakani, Amir; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2242 - o2243
• a: 20.0505 ± 0.0014 Å
• b: 10.146 ± 0.0009 Å
• c: 9.0579 ± 0.0006 Å
• α: 90°
• β: 114.955 ± 0.004°
• γ: 90°
• Cell volume: 1670.6 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes