Information card for entry 2211243

Structure parameters

• Chemical name: (E)-2,4-dichloro-6-[(2-hydroxyethyliminio)methyl]phenolate
• Formula: C9 H9 Cl2 N O2
• Calculated formula: C9 H9 Cl2 N O2
• SMILES: [NH+](=C/c1c([O-])c(Cl)cc(Cl)c1)\CCO
• Title of publication: (<i>E</i>)-2,4-Dichloro-6-[(2-hydroxyethyliminio)methyl]phenolate
• Authors of publication: Ling Huang; Ding-Ben Chen; Duan Qiu; Bo Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5239 - o5240
• a: 18.619 ± 0.003 Å
• b: 21.447 ± 0.004 Å
• c: 4.8779 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes