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Information card for entry 2237166
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| Coordinates | 2237166.cif |
|---|---|
| Structure factors | 2237166.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^6^-<i>p</i>-Cymene)(1,3-dimesityl-2,3-dihydro-1<i>H</i>-imidazol-2- ylidene)bis(pentafluorobenzoato-κ<i>O</i>)ruthenium(II) dichloromethane disolvate |
|---|---|
| Formula | C47 H42 Cl4 F10 N2 O4 Ru |
| Calculated formula | C47 H42 Cl4 F10 N2 O4 Ru |
| SMILES | [Ru]12345(OC(=O)c6c(F)c(F)c(F)c(F)c6F)(OC(=O)c6c(F)c(F)c(F)c(F)c6F)(=C6N(C=CN6c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)[cH]6[cH]1[c]2([cH]3[cH]4[c]56C)C(C)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | (η^6^-<i>p</i>-Cymene)(1,3-dimesityl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene)bis(pentafluorobenzoato-κ<i>O</i>)ruthenium(II) dichloromethane disolvate |
| Authors of publication | Dorst, Konstantin; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m28 |
| a | 18.0951 ± 0.0011 Å |
| b | 22.4608 ± 0.0014 Å |
| c | 23.4293 ± 0.0014 Å |
| α | 90° |
| β | 104.782 ± 0.003° |
| γ | 90° |
| Cell volume | 9207.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/71. |
2237166.cif 2237166.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237166.cif 2237166.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237166.cif 2237166.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. | 2237166.cif 2237166.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237166.cif 2237166.hkl |
| 73387 | 2013-02-20 | cif/ Adding structures of 2237166 via cif-deposit CGI script. |
2237166.cif |
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Users of the data should acknowledge the original authors of the
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