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Information card for entry 4065732
Preview
Coordinates | 4065732.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H49 Cl3 N12 Ni2 O18 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4065732.html
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Users of the data should acknowledge the original authors of the
structural data.