Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242588
Preview
| Coordinates | 2242588.cif |
|---|---|
| Structure factors | 2242588.hkl |
| Original IUCr paper | HTML |
| Common name | tricarbonyl-(1,3-diphenyl-6-pyrenylfulvene) chromium (0) |
|---|---|
| Chemical name | Tricarbonyl[1,3-diphenyl-6-(pyren-1-yl)fulvene]chromium(0) |
| Formula | C37 H22 Cr O3 |
| Calculated formula | C37 H22 Cr O3 |
| SMILES | [Cr]12345([C]6(=[CH]1[C]2(=[CH]3[C]46=[CH]5c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Coordination complexes of chromium(0) with a series of 1,3-diphenyl-6-arylfulvenes |
| Authors of publication | Peloquin, Andrew J.; Smith, Madelyn B.; O'Connell, Bryce J.; Ghiassi, Kamran B.; Balaich, Gary J.; Iacono, Scott T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1190 - 1194 |
| a | 8.6342 ± 0.0012 Å |
| b | 9.407 ± 0.0013 Å |
| c | 17.379 ± 0.003 Å |
| α | 82.988 ± 0.002° |
| β | 86.34 ± 0.002° |
| γ | 70.992 ± 0.002° |
| Cell volume | 1324.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209713 (current) | 2018-08-15 | cif/ hkl/ Adding structures of 2242586, 2242587, 2242588 via cif-deposit CGI script. |
2242588.cif 2242588.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.