Information card for entry 2215399

Structure parameters

• Chemical name: (N-Salicylidene-β-alanine)[1,1-bis(3,5-dimethylpyrazol-1-yl)methane] copper(II)
• Formula: C21 H25 Cu N5 O3
• Calculated formula: C21 H25 Cu N5 O3
• SMILES: [Cu]123(Oc4ccccc4C=[N]2CCC(=O)O1)[n]1[n](c(cc1C)C)C[n]1[n]3c(cc1C)C
• Title of publication: (<i>N</i>-Salicylidene-β-alanine)[1,1-bis(3,5-dimethylpyrazol-1-yl)methane]copper(II)
• Authors of publication: Zhao, Gan-Qing; Hao, Cheng-Jun; Lu, Xiao-Jing; Xie, Ji-Min; Song, Yuan-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2514 - m2514
• a: 8.1395 ± 0.0009 Å
• b: 14.3894 ± 0.0016 Å
• c: 19.271 ± 0.002 Å
• α: 71.76 ± 0.001°
• β: 79.411 ± 0.001°
• γ: 79.966 ± 0.001°
• Cell volume: 2090.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes