Information card for entry 2207779

Structure parameters

• Chemical name: Piperazinium(2+) hexaaquairon(II) bis(sulfate)
• Formula: C4 H24 Fe N2 O14 S2
• Calculated formula: C4 H24 Fe N2 O14 S2
• SMILES: C1[NH2+]CC[NH2+]C1.[OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2].O=S(=O)([O-])[O-].[O-]S(=O)(=O)[O-]
• Title of publication: Piperazinium(2+) hexaaquairon(II) bis(sulfate)
• Authors of publication: Zhi-Wei Xu; Yun-Long Fu; Jia-Lin Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m161 - m162
• a: 7.8345 ± 0.0006 Å
• b: 9.3814 ± 0.0008 Å
• c: 11.0965 ± 0.0009 Å
• α: 90°
• β: 91.284 ± 0.001°
• γ: 90°
• Cell volume: 815.37 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes