Information card for entry 2229001

Structure parameters

• Chemical name: Diaqua[3,5-bis(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^](pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
• Formula: C19 H16 N6 Ni O6
• Calculated formula: C19 H16 N6 Ni O6
• SMILES: [Ni]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1ccc(cc1)c1nc(c2ccncc2)[nH]n1)([OH2])[OH2]
• Title of publication: Diaqua[3,5-bis(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^](pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
• Authors of publication: Cheng, Feng-Jie; Wang, Yi-Sen; Liu, Yan-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m137
• a: 26.434 ± 0.005 Å
• b: 6.019 ± 0.0012 Å
• c: 26.17 ± 0.005 Å
• α: 90°
• β: 105.69 ± 0.03°
• γ: 90°
• Cell volume: 4008.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes