Information card for entry 1561405

Structure parameters

• Formula: C36 H40 Co N10 O14 S2
• Calculated formula: C36 H40 Co N10 O14 S2
• SMILES: Nc1ccc(S(=O)(=O)[O-])cc1.[Co]([OH2])([n]1ccc(cc1)c1nnc(c2ccncc2)o1)([n]1ccc(cc1)c1nnc(c2ccncc2)o1)([OH2])([OH2])[OH2].O.Nc1ccc(S(=O)(=O)[O-])cc1.O
• Title of publication: Novel bipyridinyl oxadiazole-based metal coordination complexes: High efficient and green synthesis of 3,4-dihydropyrimidin-2(1H)-ones through the Biginelli reactions
• Authors of publication: Wang, Jin-Hua; Zhang, E.; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2016
• Journal volume: 241
• Pages of publication: 86 - 98
• a: 10.8166 ± 0.0001 Å
• b: 7.6265 ± 0.0001 Å
• c: 26.3035 ± 0.0003 Å
• α: 90°
• β: 96.626 ± 0.001°
• γ: 90°
• Cell volume: 2155.36 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No