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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) |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181213 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/92. |
2229211.cif 2229211.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229211.cif 2229211.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229211.cif 2229211.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229211.cif 2229211.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229211.cif 2229211.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229211.cif 2229211.hkl |
| 12299 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229211 via cif-deposit CGI script. |
2229211.cif |
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Users of the data should acknowledge the original authors of the
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