Information card for entry 2224114

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol monohydrate
• Formula: C13 H11 Cl2 N O3
• Calculated formula: C13 H11 Cl2 N O3
• SMILES: c1(cc(ccc1O)O)/C=N/c1c(cc(cc1)Cl)Cl.O
• Title of publication: (<i>E</i>)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol monohydrate
• Authors of publication: Şahin, Zarife Sibel; Gūmūş, Sūmeyye; Macit, Mustafa; Işık, Şamil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3022
• a: 4.6899 ± 0.0002 Å
• b: 17.4289 ± 0.0006 Å
• c: 16.1645 ± 0.0007 Å
• α: 90°
• β: 95.923 ± 0.003°
• γ: 90°
• Cell volume: 1314.23 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0549
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes