Information card for entry 2216388

Structure parameters

• Chemical name: Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
• Formula: C32 H26 Fe2 N6 O17
• Calculated formula: C32 H26 Fe2 N6 O17
• SMILES: [Fe]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[Fe]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[NH2+]1CC[NH2+]CC1.O
• Title of publication: Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
• Authors of publication: Aghabozorg, Hossein; Nemati, Andya; Derikvand, Zohreh; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m2921 - m2921
• a: 7.016 ± 0.003 Å
• b: 24.855 ± 0.009 Å
• c: 19.422 ± 0.007 Å
• α: 90°
• β: 98.697 ± 0.014°
• γ: 90°
• Cell volume: 3348 ± 2 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: 0.0756
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes