Information card for entry 2219471

Structure parameters

• Chemical name: 2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato- κ^3^O^2^,N,O^6^)chromate(III) dihydrate
• Formula: C19 H18 Cr N5 O12
• Calculated formula: C19 H18 Cr N5 O12
• SMILES: [Cr]1234(OC(=O)c5[n]3c(cc(O)c5)C(=O)O1)OC(=O)c1[n]4c(cc(O)c1)C(=O)O2.O.O.[nH+]1c(N)cccc1N
• 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^)chromate(III) dihydrate
• Authors of publication: Aghabozorg, Hossein; Roshan, Leila; Firoozi, Najmeh; Ghadermazi, Mohammad; Bagheri, Sara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1208 - m1209
• a: 6.959 ± 0.0004 Å
• b: 20.9904 ± 0.0012 Å
• c: 14.8951 ± 0.0008 Å
• α: 90°
• β: 95.303 ± 0.0013°
• γ: 90°
• Cell volume: 2166.4 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes