Information card for entry 4065732

Structure parameters

• Formula: C41 H49 Cl3 N12 Ni2 O18
• Calculated formula: C41 H43 Cl3 N12 Ni2 O18
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Ni]54([n]12)([O](CC3)c1cccc2c1C(=[O]5)O[Ni]134([n]5ccccc5C[N]1(Cc1cccc[n]31)CC[O]24)[O]=C(N)N)[O]=C(N)N.C(#N)C.C(#N)C.[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: 26.8326 ± 0.0012 Å
• b: 26.1759 ± 0.0012 Å
• c: 17.307 ± 0.0008 Å
• α: 90°
• β: 119.091 ± 0.001°
• γ: 90°
• Cell volume: 10622.4 ± 0.8 ų
• Cell temperature: 201 ± 2 K
• Ambient diffraction temperature: 201 ± 2 K
• Number of distinct elements: 6
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No