Information card for entry 1542862

Structure parameters

• Formula: C19 H20 Cl2 Cu N4 O9
• Calculated formula: C19 H20 Cl2 Cu N4 O9
• SMILES: [Cu]1([N]2=C(c3[n]1cccc3)OC[C@@H]2Cc1ccccc1)([N]#CC)([N]#CC)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Copper(II) complexes of pyridine-oxazoline (Pyox) ligands: Coordination chemistry, ligand stability, and catalysis
• Authors of publication: Hallett, Andrew J.; O'Brien, Thomas M.; Carter, Emma; Kariuki, Benson M.; Murphy, Damien M.; Ward, Benjamin D.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2016
• Journal volume: 441
• Pages of publication: 86 - 94
• a: 8.8284 ± 0.0018 Å
• b: 10.076 ± 0.002 Å
• c: 14.925 ± 0.003 Å
• α: 76.39 ± 0.03°
• β: 78.81 ± 0.03°
• γ: 66.84 ± 0.03°
• Cell volume: 1178.7 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.1464
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No