Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4073472
Preview
| Coordinates | 4073472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H27 B Mo2 S2 |
|---|---|
| Calculated formula | C20 H27 B Mo2 S2 |
| SMILES | C[S]1[Mo]234567([C](Cc8ccccc8)[Mo]89%10%11%1217([cH]1[cH]8[cH]9[cH]%10[cH]%111)[S]6C)([cH]1[cH]5[cH]4[cH]3[cH]21)[H][BH2][H]%12 |
| Title of publication | Formation of New μ-Thioalkylidene and μ-Borohydride Dimolybdenum Complexes from the μ-Alkylidyne Precursor [Mo2Cp2(μ-SMe)3(μ-CCH2Ph)] |
| Authors of publication | Le Goff, Alan; Le Roy, Christine; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 14 |
| Pages of publication | 3607 |
| a | 8.5128 ± 0.0007 Å |
| b | 30.503 ± 0.002 Å |
| c | 7.8636 ± 0.0006 Å |
| α | 90° |
| β | 94.602 ± 0.007° |
| γ | 90° |
| Cell volume | 2035.3 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1158 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178623 (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 4/07/34. |
4073472.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073472.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073472.cif |
| 46359 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073472 via cif-deposit CGI script. |
4073472.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.