Information card for entry 2203536

Structure parameters

• Chemical name: Bis[N-(4-hydroxybenzyl)-D,L-alanine]copper(II) tetrahydrate
• Formula: C20 H32 Cu N2 O10
• Calculated formula: C20 H32 Cu N2 O10
• SMILES: c1(ccc(cc1)C[NH]1[C@H](C(=O)O[Cu]21[NH](Cc1ccc(cc1)O)[C@@H](C(=O)O2)C)C)O.O.O.O.O
• Title of publication: Bis[<i>N</i>-(4-hydroxybenzyl)-<small>D,L</small>-alaninato]copper(II) tetrahydrate
• Authors of publication: Lou, Ben-Yong; Xu, Ying; Yuan, Da-Qiang; Han, Lei; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m522 - m523
• a: 11.5535 ± 0.0019 Å
• b: 9.3028 ± 0.0011 Å
• c: 11.6612 ± 0.0019 Å
• α: 90°
• β: 110.097 ± 0.009°
• γ: 90°
• Cell volume: 1177 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes