Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7021125
Preview
| Coordinates | 7021125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H25 Cl2 I N2 |
|---|---|
| Calculated formula | C12 H25 Cl2 I N2 |
| SMILES | C1=[N+](CCCCN1C(C)C)C(C)C.[I-].C(Cl)Cl |
| Title of publication | N-alkyl functionalised expanded ring N-heterocyclic carbene complexes of rhodium(i) and iridium(i): structural investigations and preliminary catalytic evaluation. |
| Authors of publication | Dunsford, Jay J.; Tromp, Dorette S.; Cavell, Kingsley J.; Elsevier, Cornelis J.; Kariuki, Benson M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 20 |
| Pages of publication | 7318 - 7329 |
| a | 25.0834 ± 0.0006 Å |
| b | 10.1732 ± 0.0003 Å |
| c | 13.7406 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3506.3 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1184 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1873 |
| Weighted residual factors for all reflections included in the refinement | 0.2361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7021125.cif |
| 179916 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/11. |
7021125.cif |
| 86039 | 2013-05-09 | cif/ Adding structures of 7021121, 7021122, 7021123, 7021124, 7021125 via cif-deposit CGI script. |
7021125.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.