Information card for entry 7062729

Structure parameters

• Formula: C13 H8 Br Cl2 N O
• Calculated formula: C13 H8 Br Cl2 N O
• SMILES: Brc1c(/N=C/c2c(O)ccc(Cl)c2)ccc(Cl)c1
• Title of publication: Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes
• Authors of publication: Waziri, Ibrahim; Masena, Hlonepho M.; Yusuf, Tunde L.; Coetzee, Louis-Charl C.; Adeyinka, Adedapo S.; Muller, Alfred J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 38
• Pages of publication: 17853 - 17870
• a: 14.367 ± 0.003 Å
• b: 3.9097 ± 0.0008 Å
• c: 23.118 ± 0.004 Å
• α: 90°
• β: 90.068 ± 0.007°
• γ: 90°
• Cell volume: 1298.6 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No