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Information card for entry 1552308
Preview
Coordinates | 1552308.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H56 Ba2 F12 N4 Ni2 O26 S4 |
---|---|
Calculated formula | C50 H56 Ba2 F12 N4 Ni2 O26 S4 |
SMILES | [Ba]1234567([OH]C)([O]8CC[O]1CC[O]2CC[O]3c1c2[O]4[Ni]3([N](=Cc4cccc8c84)CC[N]3=Cc2ccc1)[O]58)OS(C(F)(F)F)(=[O]6)=[O][Ba]123456([OH]C)([O]8CC[O]1CC[O]2CC[O]3c1c2[O]4[Ni]3([N](=Cc4cccc8c84)CC[N]3=Cc2ccc1)[O]58)OS(C(F)(F)F)(=[O]6)=[O]7.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F |
Title of publication | Installation of Internal Electric Fields by Non-Redox Active Cations in Transition Metal Complexes |
Authors of publication | Kang, Kevin; Fuller, Jack; Reath, Alexander H.; Ziller, Joseph W.; Alexandrova, Anastassia; Yang, Jenny Y. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.0313 ± 0.001 Å |
b | 12.0323 ± 0.0012 Å |
c | 14.3201 ± 0.0014 Å |
α | 80.3583 ± 0.001° |
β | 74.2611 ± 0.0011° |
γ | 79.409 ± 0.0011° |
Cell volume | 1622.6 ± 0.3 Å3 |
Cell temperature | 88 ± 2 K |
Ambient diffraction temperature | 88 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0228 |
Residual factor for significantly intense reflections | 0.0219 |
Weighted residual factors for significantly intense reflections | 0.0589 |
Weighted residual factors for all reflections included in the refinement | 0.0594 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/1552308.html
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Users of the data should acknowledge the original authors of the
structural data.