Information card for entry 2232054

Structure parameters

• Chemical name: Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato) iron(II)
• Formula: C18 H20 Fe N6 O10 S2
• Calculated formula: C18 H20 Fe N6 O10 S2
• SMILES: c1cc(cc[n]1[Fe]([OH2])([n]1ccc(cc1)c1nnc(o1)SCC(=O)[O-])([OH2])([OH2])[OH2])c1nnc(o1)SCC(=O)[O-]
• Title of publication: Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)iron(II)
• Authors of publication: Wang, Hai-Rong; Li, Guo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1457
• a: 14.365 ± 0.003 Å
• b: 10.709 ± 0.002 Å
• c: 7.5709 ± 0.0015 Å
• α: 90°
• β: 91.45 ± 0.03°
• γ: 90°
• Cell volume: 1164.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes