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Information card for entry 2229211
Preview
Coordinates | 2229211.cif |
---|---|
Structure factors | 2229211.hkl |
Original IUCr paper | HTML |
Chemical name | (1-Ferrocenyl-4,4,4-trifluorobutane-1,3-dionato- κ^2^<i>O</i>,<i>O</i>)bis(triphenylphosphane)copper(I) |
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Formula | C50 H40 Cu F3 Fe O2 P2 |
Calculated formula | C50 H40 Cu F3 Fe O2 P2 |
SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1=CC(=[O][Cu](O1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | (1-Ferrocenyl-4,4,4-trifluorobutane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>)bis(triphenylphosphane)copper(I) |
Authors of publication | Rüffer, Tobias; Joubert, Chris C.; Buitendach, Blenerhassit E.; Swarts, Jannie C.; Jakob, Alexander; Lang, Heinrich |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 2 |
Pages of publication | m231 - m232 |
a | 11.02755 ± 0.00013 Å |
b | 16.8178 ± 0.0002 Å |
c | 12.50787 ± 0.00014 Å |
α | 90° |
β | 115.246 ± 0.0014° |
γ | 90° |
Cell volume | 2098.14 ± 0.05 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0231 |
Residual factor for significantly intense reflections | 0.0204 |
Weighted residual factors for significantly intense reflections | 0.0501 |
Weighted residual factors for all reflections included in the refinement | 0.0523 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229211.html
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Users of the data should acknowledge the original authors of the
structural data.