Information card for entry 2239295

Structure parameters

• Chemical name: 4,4'-(Ethene-1,2-diyl)dipyridin-1-ium hexaaquairon(II) bis(sulfate) monohydrate
• Formula: C12 H26 Fe N2 O15 S2
• Calculated formula: C12 H26 Fe N2 O15 S2
• SMILES: [Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.O
• Title of publication: 1:1 Co-crystal of 4,4'-(ethene-1,2-diyl)dipyridin-1-ium sulfate and hexaaquairon(II) sulfate monohydrate
• Authors of publication: Yang, Dan; Yang, Fei-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: m169
• a: 6.772 ± 0.001 Å
• b: 12.5006 ± 0.0018 Å
• c: 14.187 ± 0.002 Å
• α: 68.991 ± 0.002°
• β: 81.829 ± 0.002°
• γ: 87.925 ± 0.002°
• Cell volume: 1109.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes