Information card for entry 2311556

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetraaquairon(II)]-<i>trans</i>-μ-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>'] bis(<i>p</i>-toluenesulfonate) methanol disolvate]
• Formula: C28 H40 Fe N2 O12 S2
• Calculated formula: C28 H40 Fe N2 O12 S2
• SMILES: [Fe]([OH2])([OH2])([n]1ccc(cc1)/C=C/c1cc[n]([Fe]([OH2])([OH2])([OH2])[OH2])cc1)([OH2])([OH2])[n]1ccc(cc1)/C=C/c1ccncc1.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Crystal structure of <i>catena</i>-poly[[[tetra-aqua-iron(II)]-<i>trans</i>-μ-1,2-bis-(pyridin-4-yl)ethene-κ²<i>N</i>:<i>N</i>'] bis-(<i>p</i>-toluene-sulfonate) methanol disolvate].
• Authors of publication: Hiiuk, Volodymyr M.; Barakhty, Diana D.; Shova, Sergiu; Polunin, Ruslan A.; Gural'skiy, Il'ya A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1977 - 1980
• a: 13.8416 ± 0.0009 Å
• b: 7.7686 ± 0.0004 Å
• c: 16.4076 ± 0.0013 Å
• α: 90°
• β: 111.845 ± 0.009°
• γ: 90°
• Cell volume: 1637.6 ± 0.2 ų
• Cell temperature: 200.05 ± 0.1 K
• Ambient diffraction temperature: 200.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No