Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065378
Preview
| Coordinates | 4065378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pentacarbonyl-thioformamide-Molibdenum |
|---|---|
| Formula | C8 H7 Mo N O5 S |
| Calculated formula | C8 H7 Mo N O5 S |
| SMILES | [Mo]([S]=CN(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Mo(CO)6-Catalyzed Reduction ofN,N-Dimethylthioformamide by Silanes, Germanes, and Stannanes (R3EH) To Produce Trimethylamine and Group 14 Thioethers (R3E‒S‒ER3) |
| Authors of publication | Arias-Ugarte, Renzo; Sharma, Hemant K.; Metta-Magaña, Alejandro J.; Pannell, Keith H. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 24 |
| Pages of publication | 6506 |
| a | 10.6872 ± 0.0015 Å |
| b | 12.8629 ± 0.0018 Å |
| c | 9.7035 ± 0.0014 Å |
| α | 90° |
| β | 109.022 ± 0.007° |
| γ | 90° |
| Cell volume | 1261.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.2031 |
| Weighted residual factors for all reflections included in the refinement | 0.2131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.394 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178546 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53. |
4065378.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065378.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065378.cif |
| 33268 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065378 via cif-deposit CGI script. |
4065378.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.