Information card for entry 7103678

Structure parameters

• Formula: C40 H39 Co N6 O5
• Calculated formula: C40 H39 Co N6 O5
• SMILES: [Co]123([n]4ccccc4C(=O)N1c1ccc(cc1)C)([n]1ccccc1C(=O)N2c1ccc(cc1)C)[n]1ccccc1C(=O)N3c1ccc(cc1)C.OC.O
• Title of publication: Synthesis and Characterization of Cobalt (=A2=BB) Complexes Containing 2-Pyridinecarboxamide Ligands and Their Application in Catalytic Oxidation of Ethylbenzene with Dioxygen
• Authors of publication: J.Qi; Hong-Xia Ma; Xian-Jun Li; Zhong-Yuan Zhou; M.C.K.Chio; Albert S. C. Chan; Qi-Yun Yang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 13.756 ± 0.002 Å
• b: 15.878 ± 0.003 Å
• c: 19.388 ± 0.003 Å
• α: 107.558 ± 0.003°
• β: 97.914 ± 0.003°
• γ: 106.467 ± 0.003°
• Cell volume: 3754.5 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.127
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No