Information card for entry 2229722

Structure parameters

• Common name: 3,5-Diamino-1,2‒4 triazolium-bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Chemical name: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Formula: C16 H19 Cu N7 O11
• Calculated formula: C16 H19 Cu N7 O11
• SMILES: [Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=[O]2)O.[nH]1c(n[nH+]c1N)N.O.O.O
• Title of publication: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Authors of publication: Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Offiong, O. E.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m509 - m510
• a: 11.3091 ± 0.0002 Å
• b: 14.9442 ± 0.0003 Å
• c: 24.6045 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4158.29 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes