Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020748
Preview
| Coordinates | 2020748.cif |
|---|---|
| Structure factors | 2020748.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonylchlorido[2-(pyridin-2-yl)-1,3-benzothiazole-κ^2^<i>N</i>,<i>N</i>']manganese(I) |
|---|---|
| Formula | C15 H8 Cl Mn N2 O3 S |
| Calculated formula | C15 H8 Cl Mn N2 O3 S |
| SMILES | [Mn]1(Cl)([n]2c(sc3c2cccc3)c2[n]1cccc2)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis and structures of photoactive manganese‒carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole and 2-(quinolin-2-yl)-1,3-benzothiazole |
| Authors of publication | Stenger-Smith, Jenny; Chakraborty, Indranil; Carrington, Samantha; Mascharak, Pradip |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| a | 15.008 ± 0.003 Å |
| b | 11.798 ± 0.003 Å |
| c | 9.0384 ± 0.0019 Å |
| α | 90° |
| β | 106.756 ± 0.002° |
| γ | 90° |
| Cell volume | 1532.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 7 |
| 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 | 0.1304 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194472 (current) | 2017-03-24 | cif/ hkl/ Adding structures of 2020748, 2020749 via cif-deposit CGI script. |
2020748.cif 2020748.hkl |
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.