Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070752
Preview
| Coordinates | 4070752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H23 B10 Co O4 S2 |
|---|---|
| Calculated formula | C15 H23 B10 Co O4 S2 |
| SMILES | [B]1234([BH]567[BH]89%10[B]%11%12%13([BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]14%13%16[C]37%10%12S[Co]2345([cH]6[cH]5[cH]4[cH]3[cH]26)S1)/C=C\C(=O)OC)/C=C\C(=O)OC |
| Title of publication | Metal-Induced B−H Bond Activation: Addition of Methyl Acetylene Monocarboxylate to CpCo Half-Sandwich Complexes Containing a Chelating 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolate Ligand |
| Authors of publication | Xu, Bao-Hua; Tao, Jing-Cong; Li, Yi-Zhi; Li, Shu-Hua; Yan, Hong |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 3 |
| Pages of publication | 334 |
| a | 26.917 ± 0.003 Å |
| b | 19.9 ± 0.002 Å |
| c | 13.2375 ± 0.0015 Å |
| α | 90° |
| β | 93.859 ± 0.002° |
| γ | 90° |
| Cell volume | 7074.6 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1117 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178596 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/07. |
4070752.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070752.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070752.cif |
| 42675 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070751, 4070752, 4070753, 4070754, 4070755 via cif-deposit CGI script. |
4070752.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.