Information card for entry 4301524

Structure parameters

• Formula: C21 H50 Fe Na O27
• Calculated formula: C21 H33 Fe Na O27
• SMILES: C12(C[C@H](C([C@@H](C1)O)O)O)[OH][Fe]13(OC(=O)C4(C[C@H](C([C@@H](C4)O)O)O)[OH]1)(OC(=O)C1(C[C@H](C([C@@H](C1)O)O)O)[OH]3)OC2=O.[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: pH-Specific Synthetic Chemistry and Solution Studies in the Binary System of Iron(III) with the α-Hydroxycarboxylate Substrate Quinic Acid: Potential Relevance to Iron Chemistry in Plant Fluids
• Authors of publication: M. Menelaou; C. Mateescu; H. Zhao; I. Rodriguez-Escudero; N. Lalioti; Y. Sanakis; A. Simopoulos; A. Salifoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1844 - 1856
• a: 15.6019 ± 0.0014 Å
• b: 15.6019 ± 0.0014 Å
• c: 15.6019 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3797.8 ± 0.6 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.274
• Weighted residual factors for all reflections included in the refinement: 0.2827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No