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Information card for entry 2235049
Preview
| Coordinates | 2235049.cif |
|---|---|
| Structure factors | 2235049.hkl |
| Original IUCr paper | HTML |
| Chemical name | [μ-Bis(di-<i>o</i>-tolylphosphanyl)methane- 1:2κ^2^<i>P</i>:<i>P</i>']nonacarbonyl- 1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^3^<i>C</i>-(triphenyl phosphite-3κ<i>P</i>)-<i>triangulo</i>-triruthenium(0) chloroform disolvate |
|---|---|
| Formula | C58 H47 Cl6 O12 P3 Ru3 |
| Calculated formula | C58 H47 Cl6 O12 P3 Ru3 |
| SMILES | [Ru]12([Ru]([Ru]1([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)(C#[O])(C#[O])C#[O])([P](C[P]2(c1c(cccc1)C)c1c(cccc1)C)(c1c(cccc1)C)c1c(cccc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | [μ-Bis(di-<i>o</i>-tolylphosphanyl)methane-1:2κ^2^<i>P</i>:<i>P</i>']nonacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^3^<i>C</i>-(triphenyl phosphite-3κ<i>P</i>)-<i>triangulo</i>-triruthenium(0) chloroform disolvate |
| Authors of publication | bin Shawkataly, Omar; Khan, Imthyaz Ahmed; Sirat, Siti Syaida; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m812 - m813 |
| a | 12.8185 ± 0.0004 Å |
| b | 14.9912 ± 0.0004 Å |
| c | 16.6456 ± 0.0005 Å |
| α | 83.374 ± 0.001° |
| β | 81.38 ± 0.001° |
| γ | 74.099 ± 0.001° |
| Cell volume | 3032.25 ± 0.16 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235049.cif 2235049.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. |
2235049.cif 2235049.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235049.cif 2235049.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. | 2235049.cif 2235049.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235049.cif 2235049.hkl |
| 61697 | 2012-07-05 | cif/ Adding structures of 2235049 via cif-deposit CGI script. |
2235049.cif |
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Users of the data should acknowledge the original authors of the
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