Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7029342
Preview
| Coordinates | 7029342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H48 B20 Cl2 P Rh S2 |
|---|---|
| Calculated formula | C26 H46 B20 P Rh S2 |
| SMILES | [Rh]1234(S[C]5678[BH]9%10%11[BH]%12%135[BH]5%146[BH]6%157[BH]7%16%17[BH]%189([BH]9%10%12[BH]%10%135[BH]%1467[BH]%16%189%10)[C]8%11%15%17P(=[S]1)(c1ccccc1)c1ccccc1)[C]1(C([C]5678[BH]9%10%11[BH]%12%135[BH]5%146[BH]6%157[BH]7%16%17[BH]%189([BH]9%10%12[BH]%10%135[BH]%1467[BH]%16%189%10)[CH]8%11%15%17)([C]4(=[C]3([C]2=1C)C)C)C)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 | 12.013 ± 0.004 Å |
| b | 29.317 ± 0.009 Å |
| c | 12.157 ± 0.004 Å |
| α | 90° |
| β | 96.824 ± 0.004° |
| γ | 90° |
| Cell volume | 4251 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| 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. |
7029342.cif |
| 107125 | 2014-03-17 | cif/ Adding structures of 7029340, 7029341, 7029342, 7029343 via cif-deposit CGI script. |
7029342.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.