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Information card for entry 4070751
Preview
| Coordinates | 4070751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H23 B10 Co O4 S2 |
|---|---|
| Calculated formula | C15 H23 B10 Co O4 S2 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]625[BH]251[BH]%11%14([BH]%15962)[C]14%135[C]37%10%12[S]2C(=CC(=C[Co]34562([cH]2[cH]6[cH]5[cH]4[cH]32)S1)C(=O)OC)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 | 9.936 ± 0.0017 Å |
| b | 18.012 ± 0.003 Å |
| c | 13.344 ± 0.002 Å |
| α | 90° |
| β | 110.741 ± 0.002° |
| γ | 90° |
| Cell volume | 2233.4 ± 0.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4070751.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070751.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070751.cif |
| 42675 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070751, 4070752, 4070753, 4070754, 4070755 via cif-deposit CGI script. |
4070751.cif |
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