Information card for entry 2216638

Structure parameters

• Chemical name: Diaqua[(N,N'-dibenzylethane-1,2-diyldiimino)diacetato]cadmium(II) 2.5-hydrate
• Formula: C20 H31 Cd N2 O8.5
• Calculated formula: C20 H31 Cd N2 O8.5
• SMILES: [Cd]123([N](CC[N]1(Cc1ccccc1)CC(=O)O3)(Cc1ccccc1)CC(=O)O2)([OH2])[OH2].O.O.O
• Title of publication: Diaqua[(<i>N</i>,<i>N</i>'-dibenzylethane-1,2-diyldiimino)diacetato]cadmium(II) 2.5-hydrate
• Authors of publication: Min Zhang; Wumaierjiang, Aimaiti; Xianggao Meng; Xingman Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3121 - m3122
• a: 13.9704 ± 0.0016 Å
• b: 9.46 ± 0.0011 Å
• c: 36.471 ± 0.003 Å
• α: 90°
• β: 92.273 ± 0.002°
• γ: 90°
• Cell volume: 4816.2 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes