Information card for entry 2236790

Structure parameters

• Chemical name: Dichlorido(1-{(<i>E</i>)-[phenyl(pyridin-2-yl- κ<i>N</i>)methylidene]amino-κ<i>N</i>}pyrrolidin-2-one-κ<i>O</i>)copper(II) monohydrate
• Formula: C16 H17 Cl2 Cu N3 O2
• Calculated formula: C16 H17 Cl2 Cu N3 O2
• SMILES: [Cu]12(Cl)(Cl)[O]=C3N([N]2=C(c2[n]1cccc2)c1ccccc1)CCC3.O
• Title of publication: Dichlorido(1-{(<i>E</i>)-[phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]amino-κ<i>N</i>}pyrrolidin-2-one-κ<i>O</i>)copper(II) monohydrate
• Authors of publication: Kunnath, Roji J.; Prathapachandra Kurup, M.R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1181
• a: 9.1289 ± 0.0002 Å
• b: 9.4017 ± 0.0002 Å
• c: 10.6798 ± 0.0002 Å
• α: 90.4349 ± 0.0006°
• β: 99.1627 ± 0.0006°
• γ: 105.491 ± 0.0006°
• Cell volume: 870.84 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes