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Information card for entry 4348527
Preview
Coordinates | 4348527.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H56 Cu F6 Fe N4 O2 P |
---|---|
Calculated formula | C56 H56 Cu F6 Fe N4 O2 P |
SMILES | [Cu]12([n]3cc(ccc3c3[n]1cccc3)C#C[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)[n]1c(c3[n]2c(c2c(cc(cc2C)C)C)ccc3)cccc1c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C |
Title of publication | Structural, Electronic, and Computational Studies of Heteroleptic Cu(I) Complexes of 6,6'-Dimesityl-2,2'-bipyridine with Ferrocene-Appended Ethynyl-2,2'-bipyridine Ligands. |
Authors of publication | Barnsley, Jonathan E.; Scottwell, Synøve Ø; Elliott, Anastasia B. S.; Gordon, Keith C.; Crowley, James D. |
Journal of publication | Inorganic chemistry |
Year of publication | 2016 |
Journal volume | 55 |
Journal issue | 16 |
Pages of publication | 8184 - 8192 |
a | 10.9313 ± 0.0014 Å |
b | 14.207 ± 0.002 Å |
c | 19.792 ± 0.003 Å |
α | 71.505 ± 0.006° |
β | 76.44 ± 0.006° |
γ | 78.322 ± 0.007° |
Cell volume | 2806.2 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0935 |
Residual factor for significantly intense reflections | 0.0623 |
Weighted residual factors for significantly intense reflections | 0.1685 |
Weighted residual factors for all reflections included in the refinement | 0.1849 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
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/4348527.html
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Users of the data should acknowledge the original authors of the
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