Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7031738
Preview
| Coordinates | 7031738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H22 B2 Br2 Cl2 F2 Fe N6 O6 |
|---|---|
| Calculated formula | C31 H22 B2 Br2 Cl2 F2 Fe N6 O6 |
| SMILES | [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C(C=6Br)Br)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Copper(i)- and copper(0)-promoted homocoupling and homocoupling-hydrodehalogenation reactions of dihalogenoclathrochelate precursors for C-C conjugated iron(ii) bis-cage complexes. |
| Authors of publication | Varzatskii, Oleg A.; Shul'ga, Sergey V.; Belov, Alexander S.; Novikov, Valentin V.; Dolganov, Alexander V.; Vologzhanina, Anna V.; Voloshin, Yan Z. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 48 |
| Pages of publication | 17934 - 17948 |
| a | 10.5516 ± 0.0019 Å |
| b | 22.452 ± 0.004 Å |
| c | 15.059 ± 0.003 Å |
| α | 90° |
| β | 93.75 ± 0.004° |
| γ | 90° |
| Cell volume | 3559.9 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7031738.cif |
| 180023 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17. |
7031738.cif |
| 128374 | 2014-12-06 | cif/ Updating files of 7031738, 7031739, 7031740 Original log message: Adding full bibliography for 7031738--7031740.cif. |
7031738.cif |
| 120766 | 2014-07-25 | cif/ Adding structures of 7031738, 7031739, 7031740 via cif-deposit CGI script. |
7031738.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.