Information card for entry 2212363

Structure parameters

• Chemical name: Diaqua(pyridine-2,4,6-tricarboxylato-κ^3^N,O^2^,O^6^)[4-(4- pyridyl)pyridinium-κN^1^]cobalt(II) dihydrate
• Formula: C18 H19 Co N3 O10
• Calculated formula: C18 H19 Co N3 O10
• SMILES: [Co]12([OH2])([OH2])(OC(=O)c3[n]2c(cc(c3)C(=O)[O-])C(=O)O1)[n]1ccc(cc1)c1cc[nH+]cc1.O.O
• Title of publication: Diaqua(pyridine-2,4,6-tricarboxylato-κ^3^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^)[4-(4-pyridyl)pyridinium-κ<i>N</i>^1^]cobalt(II) dihydrate
• Authors of publication: Xie, Cheng-Zhi; Qin, Jian-Hua; Wang, Jian-Ge; Li, Chang-Bin; Li, Yong-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m498 - m500
• a: 8.6711 ± 0.0009 Å
• b: 10.7727 ± 0.0012 Å
• c: 11.5702 ± 0.0013 Å
• α: 95.804 ± 0.001°
• β: 96.604 ± 0.001°
• γ: 110.547 ± 0.001°
• Cell volume: 993.62 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0763
• 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