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Information card for entry 7029340
Preview
| Coordinates | 7029340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H46 B20 Ir P S |
|---|---|
| Calculated formula | C26 H46 B20 Ir P S |
| SMILES | [Ir]1234([S]=P([C]5678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%185([BH]5%197[BH]769[BH]6%10%13[BH]9%12%16[BH]%15%185[BH]%19769)[C]18%11%14%17)(c1ccccc1)c1ccccc1)[C]1(C([C]4(=[C]3([C]2=1C)C)C)(C)[C]1234[BH]567[BH]893[BH]3%102[BH]2%111[BH]1%12%13[BH]%146([BH]658[BH]59%10[BH]321[BH]%12%1465)[CH]47%11%13)C |
| Title of publication | Nucleophilic addition of carborane anion to Ir, Rh-coordinated Cp* ring: C-C bond formation accompanied by reduction of metal center. |
| Authors of publication | Yao, Zi-Jian; Lin, Yue-Jian; Xu, Bin; Jin, Guo-Xin |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 13 |
| Pages of publication | 4938 - 4940 |
| a | 11.244 ± 0.004 Å |
| b | 11.832 ± 0.004 Å |
| c | 15.257 ± 0.005 Å |
| α | 72.87 ± 0.004° |
| β | 71.415 ± 0.004° |
| γ | 86.425 ± 0.004° |
| Cell volume | 1837.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179999 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93. |
7029340.cif |
| 107125 | 2014-03-17 | cif/ Adding structures of 7029340, 7029341, 7029342, 7029343 via cif-deposit CGI script. |
7029340.cif |
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Users of the data should acknowledge the original authors of the
structural data.