Information card for entry 2231211

Structure parameters

• Chemical name: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid monohydrate
• Formula: C23 H22 Co N8 O14
• Calculated formula: C23 H22 Co N8 O14
• SMILES: [Co]1234([n]5c(C(=O)O1)cccc5C(=O)O2)[n]1c(C(=O)O4)cccc1C(=O)O3.O=C(O)c1nc(ccc1)C(=O)O.Nc1n[nH]c(N)[nH+]1.O.[OH3+]
• Title of publication: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid monohydrate
• Authors of publication: Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1105 - m1106
• a: 8.0209 ± 0.0002 Å
• b: 9.2028 ± 0.0002 Å
• c: 18.7004 ± 0.0004 Å
• α: 98.536 ± 0.001°
• β: 96.721 ± 0.001°
• γ: 100.515 ± 0.001°
• Cell volume: 1327.33 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0282
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes