Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4075446
Preview
| Coordinates | 4075446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 N O3 Se2 |
|---|---|
| Calculated formula | C28 H29 N O3 Se2 |
| SMILES | [Se]=C(OCC)C1=C([C@@]2([C@@]31OCCN3C(=C(C2)C(=[Se])OCC)c1ccccc1)C)c1ccccc1.[Se]=C(OCC)C1=C([C@]2([C@]31OCCN3C(=C(C2)C(=[Se])OCC)c1ccccc1)C)c1ccccc1 |
| Title of publication | Efficient Demetalation of Fischer Alkoxy- and Amino-Biscarbene Complexes of Chromium via CO-Promoted Sulfuration and Selenylation |
| Authors of publication | Zheng, Zhaoyan; Chen, Jinzhu; Luo, Ning; Yu, Zhengkun; Han, Xiuwen |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 22 |
| Pages of publication | 5301 - 5310 |
| a | 9.8424 ± 0.0012 Å |
| b | 10.0858 ± 0.0013 Å |
| c | 14.5902 ± 0.0018 Å |
| α | 107.768 ± 0.002° |
| β | 103.307 ± 0.002° |
| γ | 100.49 ± 0.002° |
| Cell volume | 1291.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178643 (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 4/07/54. |
4075446.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4075446.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075446.cif |
| 49248 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075445, 4075446, 4075447, 4075448 via cif-deposit CGI script. |
4075446.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.