Information card for entry 2220089

Structure parameters

• Chemical name: [Bis(3,5-dimethylpyrazol-1-yl)methane]{<i>N</i>-[1-(2- oxidophenyl)ethylidene]-DL-alaninato}copper(II) monohydrate
• Formula: C22 H29 Cu N5 O4
• Calculated formula: C22 H29 Cu N5 O4
• SMILES: c12ccccc1C(C)=[N]1C(C(=O)O[Cu]31([n]1c(cc(C)n1Cn1c(cc(C)[n]31)C)C)O2)C.O
• Title of publication: [Bis(3,5-dimethylpyrazol-1-yl)methane]{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>DL</small>-alaninato}copper(II) monohydrate
• Authors of publication: Zhao, Gan-Qing; Xue, Ling-Wei; Hao, Cheng-Jun; Chen, Li-Hua; Wu, Hua-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1553
• a: 13.365 ± 0.003 Å
• b: 7.8602 ± 0.0015 Å
• c: 23.404 ± 0.004 Å
• α: 90°
• β: 102.315 ± 0.002°
• γ: 90°
• Cell volume: 2402.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes