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Information card for entry 7016677
Preview
Coordinates | 7016677.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H53 Cl2 N7 Ni O10 |
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Calculated formula | C48 H53 Cl2 N7 Ni O10 |
SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)C(=O)C.C(#N)C.[Ni]123([N](=Cc4[n]1cccc4)[C@@H](C)c1ccccc1)([N]([C@@H](C)c1ccccc1)=Cc1[n]2cccc1)[n]1c(C=[N]3[C@H](c2ccccc2)C)cccc1 |
Title of publication | Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co, Ni and Zn). |
Authors of publication | Howson, Suzanne E.; Allan, Laura E. N.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Faulkner, Alan D.; Simpson, Daniel H.; Scott, Peter |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 40 |
Pages of publication | 10416 - 10433 |
a | 12.1724 ± 0.0003 Å |
b | 13.3579 ± 0.0002 Å |
c | 15.4379 ± 0.0003 Å |
α | 90° |
β | 103.831 ± 0.001° |
γ | 90° |
Cell volume | 2437.38 ± 0.09 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0637 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.1258 |
Weighted residual factors for all reflections included in the refinement | 0.1329 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7016677.html
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Users of the data should acknowledge the original authors of the
structural data.