Information card for entry 2202003

Structure parameters

• Chemical name: Aqua(pyridine-κN)(N-salicylidenetyrosinato-κ^3^O,N,O')copper(II)
• Formula: C21 H20 Cu N2 O5
• Calculated formula: C21 H20 Cu N2 O5
• SMILES: [Cu]12([OH2])([N](=Cc3c(O1)cccc3)C(C(=O)O2)Cc1ccc(O)cc1)[n]1ccccc1
• Title of publication: Aqua(pyridine-κ<i>N</i>)(<i>N</i>-salicylidenetyrosinato-κ^3^<i>O,N,O</i>')copper(II)
• Authors of publication: Butcher, Ray J.; Mockler, Garry M.; McKern, Owen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: m20 - m22
• a: 10.0319 ± 0.0013 Å
• b: 10.0487 ± 0.0011 Å
• c: 10.1973 ± 0.0014 Å
• α: 81.973 ± 0.01°
• β: 72.624 ± 0.009°
• γ: 78.31 ± 0.009°
• Cell volume: 957.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes