Information card for entry 2227353

Structure parameters

• Chemical name: Di-μ-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate
• Formula: C14 H14 Fe2 N2 O13
• Calculated formula: C14 H14 Fe2 N2 O13
• SMILES: [Fe]123([OH][Fe]45([OH]1)(OC(=O)c1[n]5c(ccc1)C(=O)O4)[OH2])(OC(=O)c1[n]3c(ccc1)C(=O)O2)[OH2].O
• Title of publication: Di-μ-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate
• Authors of publication: Eshtiagh-Hosseini, Hossein; Alfi, Nafiseh; Mirzaei, Masoud; Fanwick, Philip; Fanwick, Phillip E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1450
• a: 11.4786 ± 0.0011 Å
• b: 21.708 ± 0.0016 Å
• c: 7.3291 ± 0.0006 Å
• α: 90°
• β: 90.099 ± 0.007°
• γ: 90°
• Cell volume: 1826.2 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes