Information card for entry 2217383

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazole)[N-salicylidene-β-alaninato(2-)]copper(II) dihydrate
• Formula: C20 H29 Cu N5 O5
• Calculated formula: C20 H29 Cu N5 O5
• SMILES: [Cu]12([N](=Cc3c(cccc3)O2)CCC(=O)O1)([n]1c(cc(C)[nH]1)C)[n]1c(cc(C)[nH]1)C.O.O
• Title of publication: Bis(3,5-dimethylpyrazole)[<i>N</i>-salicylidene-β-alaninato(2‒)]copper(II) dihydrate
• Authors of publication: Xie, Ji-Min; Zhao, Gan-Qing; Lu, Xiao-Jing; Lü, Xiao-Meng; Song, Yuan-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m243 - m244
• a: 19.619 ± 0.004 Å
• b: 8.2103 ± 0.0015 Å
• c: 13.89 ± 0.003 Å
• α: 90°
• β: 91.493 ± 0.002°
• γ: 90°
• Cell volume: 2236.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes