Information card for entry 2021681

Structure parameters

• Chemical name: Trichlorido[(2-hydroxyethyl)({2-[(pyridin-2-ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate
• Formula: C10 H18 Cl3 Cu N3 O2
• Calculated formula: C10 H18 Cl3 Cu N3 O2
• SMILES: [Cu]1(Cl)(Cl)(Cl)[n]2c(C=[N]1CC[NH2+]CCO)cccc2.O
• Title of publication: Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with Cu^II^ and Cd^II^ along with docking studies
• Authors of publication: Mardani, Zahra; Hakimi, Mohammad; Moeini, Keyvan; Mohr, Fabian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 7.1296 ± 0.0002 Å
• b: 6.9197 ± 0.0003 Å
• c: 30.0061 ± 0.0011 Å
• α: 90°
• β: 91.066 ± 0.003°
• γ: 90°
• Cell volume: 1480.09 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes