Information card for entry 2218630

Structure parameters

• Chemical name: Tetraaquabis[(1-carboxylatomethyl-1,3-benzimidazol-3-ium-3-yl)acetato- κO]palladium(II) dihydrate
• Formula: C22 H30 N4 O14 Pd
• Calculated formula: C22 H30 N4 O14 Pd
• SMILES: C(=O)(O[Pd]([OH2])([OH2])([OH2])([OH2])OC(=O)Cn1c[n+](c2c1cccc2)CC(=O)[O-])C[n+]1cn(CC(=O)[O-])c2c1cccc2.O.O
• Title of publication: Tetraaquabis[(1-carboxylatomethyl-1,3-benzimidazol-3-ium-3-yl)acetato-κ<i>O</i>]palladium(II) dihydrate
• Authors of publication: Hao, Lujiang; Mu, Chunhua; Wang, Ridong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m896
• a: 5.4702 ± 0.001 Å
• b: 11.794 ± 0.002 Å
• c: 20.886 ± 0.003 Å
• α: 90°
• β: 95.13 ± 0.03°
• γ: 90°
• Cell volume: 1342.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes