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Information card for entry 1560202
Preview
Coordinates | 1560202.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H45 B Cu F20 N4 P3 |
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Calculated formula | C54 H45 B Cu F20 N4 P3 |
SMILES | [Cu]123[N](=P(C)(C)c4ccccc4)CC[N]3(CC[N]1=P(C)(C)c1ccccc1)CC[N]2=P(C)(C)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Using internal electrostatic fields to manipulate the valence manifolds of copper complexes |
Authors of publication | Weberg, Alexander B.; McCollom, Samuel P.; Thierer, Laura M.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C. |
Journal of publication | Chemical Science |
Year of publication | 2021 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 4395 - 4404 |
a | 12.8794 ± 0.0005 Å |
b | 28.2479 ± 0.001 Å |
c | 15.6613 ± 0.0006 Å |
α | 90° |
β | 110.76 ± 0.001° |
γ | 90° |
Cell volume | 5327.9 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0657 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0897 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
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/1560202.html
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Users of the data should acknowledge the original authors of the
structural data.