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Information card for entry 2238745
Preview
| Coordinates | 2238745.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | [1,1'-Bis(diphenylphosphanyl)cobaltocenium-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-κ<i>C</i>}ruthenium(II) hexafluoridophosphate |
|---|---|
| Formula | C55 H42 Co F6 P3 Ru |
| Calculated formula | C55 H42 Co F6 P3 Ru |
| SMILES | [Ru]12345([P]([c]67[cH]8[Co]9%10%11%12%13%146([cH]7[cH]9[cH]8%10)[c]6([cH]%11[cH]%12[cH]%13[cH]%146)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)C#Cc1ccc(cc1)c1ccc(cc1)C#C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | [1,1'-Bis(diphenylphosphanyl)cobaltocenium-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-κ<i>C</i>}ruthenium(II) hexafluoridophosphate |
| Authors of publication | Zeng, Ling-Zhen; Wu, Yun-Ying; Tian, Guang-Xuan; Li, Zhen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | m607 |
| a | 14.481 ± 0.005 Å |
| b | 22.052 ± 0.007 Å |
| c | 14.482 ± 0.005 Å |
| α | 90° |
| β | 92.937 ± 0.002° |
| γ | 90° |
| Cell volume | 4619 ± 3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2238745.cif |
| 91153 | 2013-12-09 | cif/ Adding structures of 2238745 via cif-deposit CGI script. |
2238745.cif |
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