Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085074
Preview
| Coordinates | 4085074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H46 B2 Cl2 Mo2 N12 O4 S |
|---|---|
| Calculated formula | C37 H46 B2 Cl2 Mo2 N12 O4 S |
| SMILES | [BH]12n3[n]([Mo]4([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)([S]=[C]4=C=[Mo]12([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C#[O])(C#[O])C#[O])c(cc3C)C.ClCCl |
| Title of publication | Thioxoethenylidene (CCS) as a Bridging Ligand |
| Authors of publication | Caldwell, Lorraine M.; Hill, Anthony F.; Stranger, Robert; Terrett, Richard N. L.; von Nessi, Kassetra M.; Ward, Jas S.; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 328 |
| a | 10.5892 ± 0.0001 Å |
| b | 15.0648 ± 0.0003 Å |
| c | 16.6403 ± 0.0003 Å |
| α | 87.4997 ± 0.0016° |
| β | 72.4781 ± 0.0015° |
| γ | 86.4878 ± 0.0012° |
| Cell volume | 2525.73 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for all reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9429 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4085074.cif |
| 130802 | 2015-02-04 | cif/ Updating files of 4085074, 4085075 Original log message: Adding full bibliography for 4085074--4085075.cif. |
4085074.cif |
| 128980 | 2014-12-21 | cif/ Adding structures of 4085074, 4085075 via cif-deposit CGI script. |
4085074.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.