Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070754
Preview
| Coordinates | 4070754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H19 B10 Co O2 Se2 |
|---|---|
| Calculated formula | C11 H19 B10 Co O2 Se2 |
| SMILES | [Co]123456([Se]7[C]89%10%11[BH]%12%13%14[BH]%15%168[BH]8%179[B]9%18%10([BH]%10%19%17[BH]%17%168[BH]8%13%15[BH]%13%15%12[BH]9%10([BH]%19%178%13)[C]%11%14%18%15[Se]1)CC27C(=O)OC)[cH]1[cH]3[cH]4[cH]5[cH]61 |
| 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 | 6.6368 ± 0.0007 Å |
| b | 21.23 ± 0.002 Å |
| c | 13.4715 ± 0.0014 Å |
| α | 90° |
| β | 96.437 ± 0.002° |
| γ | 90° |
| Cell volume | 1886.2 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
4070754.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070754.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070754.cif |
| 42675 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070751, 4070752, 4070753, 4070754, 4070755 via cif-deposit CGI script. |
4070754.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.