Information card for entry 2219554

Structure parameters

• Chemical name: Aqua(picolinato N-oxide-κ^2^O^1^,<i>O</i>^2^)(pyridine-2,6- dicarboxylato-κ^3^O,<i>N</i>,<i>O</i>')iron(III) monohydrate
• Formula: C13 H11 Fe N2 O9
• Calculated formula: C13 H11 Fe N2 O9
• SMILES: [Fe]123([n]4c(C(=O)O1)cccc4C(=O)O2)(OC(=O)c1n(cccc1)=[O]3)[OH2].O
• Title of publication: Aqua(picolinato <i>N</i>-oxide-κ^2^<i>O</i>^1^,<i>O</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III) monohydrate
• Authors of publication: Han, Dongdong; Wang, Dong'e
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1343
• a: 6.6023 ± 0.0013 Å
• b: 7.7256 ± 0.0016 Å
• c: 15.52 ± 0.003 Å
• α: 102.585 ± 0.004°
• β: 95.801 ± 0.004°
• γ: 105.743 ± 0.004°
• Cell volume: 732.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes