Information card for entry 2219624

Structure parameters

• Chemical name: 2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) dihydrate
• Formula: C19 H18 Fe N5 O12
• Calculated formula: C19 H18 Fe N5 O12
• SMILES: [Fe]1234(OC(=O)c5[n]2c(cc(O)c5)C(=O)O1)OC(=O)c1[n]4c(cc(O)c1)C(=O)O3.[nH+]1c(N)cccc1N.O.O
• Title of publication: 2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) dihydrate
• Authors of publication: Rafizadeh, Masoud; Derikvand, Zohreh; Nemati, Andya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1300 - m1301
• a: 6.9389 ± 0.0004 Å
• b: 20.8845 ± 0.0012 Å
• c: 14.9908 ± 0.0008 Å
• α: 90°
• β: 96.371 ± 0.001°
• γ: 90°
• Cell volume: 2159 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1096
• 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: Yes