Information card for entry 4065731

Structure parameters

• Formula: C116 H123 Cl4 N17 Ni4 O30
• Calculated formula: C110 H92 Cl4 N16 Ni4 O29
• SMILES: C12c3c4cccc3OCC[N]35Cc6cccc[n]6[Ni]675([O]=C5c8c(cccc8[O]8CC[N]9%10Cc%11cccc[n]%11[Ni]8%10([n]8c(C9)cccc8)([O]56)[O]=C(C(c5ccccc5)c5ccccc5)O7)OCC[N]56Cc7cccc[n]7[Ni]75([n]5c(C6)cccc5)(O1)[O]2[Ni]125([n]6c(C[N]1(CC[O]45)Cc1cccc[n]21)cccc6)[O]=C(C(c1ccccc1)c1ccccc1)O7)[n]1c(C3)cccc1.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C1CCCO1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Bioinspired Catalytic Conjugate Additions of Thiophenols to α,β-Enones by a Disubstituted Benzoate-Bridged Nickel Mimic for the Active Site of Urease
• Authors of publication: Lee, Way-Zen; Tseng, Huan-Sheng; Wang, Tzu-Li; Tsai, Hui-Lien; Kuo, Ting-Shen
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2874
• a: 23.8448 ± 0.0002 Å
• b: 20.2926 ± 0.0002 Å
• c: 24.8296 ± 0.0002 Å
• α: 90°
• β: 96.57°
• γ: 90°
• Cell volume: 11935.5 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No