Information card for entry 2240799

Structure parameters

• Chemical name: Tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate
• Formula: C32 H36 Co3 N14 O22
• Calculated formula: C32 H36 Co3 N14 O22
• SMILES: C1(=O)c2cccc3C(=O)O[Co]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.[nH]1c(N)[nH+]c([n]1[Co]([OH2])([n]1[nH]c([nH+]c1N)N)([OH2])([OH2])[OH2])N.O.C1(=O)c2cccc3C(=O)O[Co]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.O
• Title of publication: Crystal structure of tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate
• Authors of publication: Johnson, Atim; Mbonu, Justina; Hussain, Zahid; Loh, Wan-Sin; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: m139 - m140
• a: 7.1499 ± 0.0002 Å
• b: 10.8807 ± 0.0002 Å
• c: 26.6877 ± 0.0006 Å
• α: 90°
• β: 90.649 ± 0.001°
• γ: 90°
• Cell volume: 2076.06 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes