Information card for entry 4329119

Structure parameters

• Formula: C20 H14 Fe K4 O26
• Calculated formula: C20 H14 Fe K4 O26
• SMILES: C12C(C(=O)C(=O)C=1O[Fe]1(O2)([OH2])(OC2=C(C(=O)C(=O)C2=O)O1)[OH2])=O.[K+].C1(=C([O-])C(=O)C(=O)C1=O)O.[K+].O.O.C1(=C(C(=O)C(=O)C1=O)[O-])O.[K+].[K+].O.O
• Title of publication: Synthesis and Physical Properties of K4[Fe(C5O5)2(H2O)2](HC5O5)2.4H2O (C5O52-= Croconate): A Rare Example of Ferromagnetic Coupling via H-bonds
• Authors of publication: Matteo Atzori; Elisa Sessini; Flavia Artizzu; Luca Pilia; Angela Serpe; Carlos J. Gómez-García; Carlos Giménez-Saiz; Paola Deplano; Maria Laura Mercuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5360 - 5367
• a: 10.0726 ± 0.00015 Å
• b: 14.8747 ± 0.0002 Å
• c: 10.1921 ± 0.0002 Å
• α: 90°
• β: 107.673 ± 0.0006°
• γ: 90°
• Cell volume: 1454.98 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No