Information card for entry 7044413

Structure parameters

• Formula: C68 H74 N16 Ni3 O10
• Calculated formula: C68 H74 N16 Ni3 O10
• SMILES: [O]12[Ni]345([O]=C(O[Ni]672([n]2n(nc8c2cccc8)c2c1c(C[N]3(Cc1c(c(cc(c1)C)n1nc3ccccc3n1)O5)CC[N]4(C)C)cc(c2)C)[n]1n(nc2c1cccc2)c1c2c(C[N]34Cc5c(c(cc(c5)C)n5nc8ccccc8n5)O[Ni]4([N](CC3)(C)C)([O]62)([O]=C(O7)C)[OH2])cc(c1)C)C)[OH2]
• Title of publication: Synthesis and characterization of trimetallic cobalt, zinc and nickel complexes containing amine-bis(benzotriazole phenolate) ligands: efficient catalysts for coupling of carbon dioxide with epoxides
• Authors of publication: Li, Chen-Yu; Su, Yu-Chia; Lin, Chia-Her; Huang, Hsi-Ya; Tsai, Chen-Yen; Lee, Ting-Yu; Ko, Bao-Tsan
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 31.301 ± 0.0011 Å
• b: 14.6377 ± 0.0005 Å
• c: 21.7838 ± 0.0014 Å
• α: 90°
• β: 132.187 ± 0.001°
• γ: 90°
• Cell volume: 7395.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No