Information card for entry 2238783

Structure parameters

• Chemical name: Bis(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate
• Formula: C28 H22 Fe2 N4 O20
• Calculated formula: C28 H22 Fe2 N4 O20
• SMILES: c12ccc(c[n]2[Fe]23([n]4c(C(=O)O2)ccc(c4)C(=O)O)(OC1=O)[OH][Fe]12([n]4c(ccc(c4)C(=O)O)C(=O)O2)([n]2c(ccc(c2)C(=O)O)C(=O)O1)[OH]3)C(=O)O.O.O
• Title of publication: Bis(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate
• Authors of publication: Cao, Wenhai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m625
• a: 7.613 ± 0.0007 Å
• b: 14.2716 ± 0.0014 Å
• c: 16.2594 ± 0.0013 Å
• α: 90°
• β: 114.556 ± 0.004°
• γ: 90°
• Cell volume: 1606.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No