Information card for entry 2216709

Structure parameters

• Chemical name: Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
• Formula: C54 H68 Cd2 N12 O30
• Calculated formula: C54 H68 Cd2 N12 O30
• SMILES: c12C(=O)O[Cd]34([n]1cc(C(=O)[O-])cc2)([n]1c(ccc(c1)C(=O)[O-])C(=O)O3)[n]1c(ccc(c1)C(=O)O)C(=O)O4.[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1.O.O.O.c12ccc(c[n]2[Cd]23([n]4c(ccc(c4)C(=O)[O-])C(=O)O2)([n]2c(ccc(c2)C(=O)O)C(=O)O3)OC1=O)C(=O)[O-].[NH2+]1CC[NH2+]CC1.O.O.O
• Title of publication: Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
• Authors of publication: Aghabozorg, Hossein; Derikvand, Zohreh; Nemati, Andya; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3140 - m3141
• a: 13.7672 ± 0.0012 Å
• b: 10.2603 ± 0.0011 Å
• c: 21.6094 ± 0.0013 Å
• α: 90°
• β: 94.498 ± 0.005°
• γ: 90°
• Cell volume: 3043 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes