Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039823
Preview
| Coordinates | 7039823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 Br2 N4 |
|---|---|
| Calculated formula | C18 H22 Br2 N4 |
| SMILES | [Br-].[Br-].C1Cn2c[n+](cc2)Cc2c(cccc2)Cn2c[n+](cc2)CC1 |
| Title of publication | Dinuclear Au(i) N-heterocyclic carbene complexes derived from unsymmetrical azolium cyclophane salts: potential probes for live cell imaging applications. |
| Authors of publication | Wedlock, Louise E.; Barnard, Peter J.; Filipovska, Aleksandra; Skelton, Brian W.; Berners-Price, Susan J; Baker, Murray V. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 30 |
| Pages of publication | 12221 - 12236 |
| a | 9.104 ± 0.0004 Å |
| b | 12.7208 ± 0.0006 Å |
| c | 15.834 ± 0.001 Å |
| α | 90° |
| β | 101.216 ± 0.005° |
| γ | 90° |
| Cell volume | 1798.72 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
7039823.cif |
| 185328 | 2016-08-07 | cif/ Updating files of 7039821, 7039822, 7039823, 7039824, 7039825, 7039826, 7039827, 7039828, 7039829, 7039830 Original log message: Adding full bibliography for 7039821--7039830.cif. |
7039823.cif |
| 184274 | 2016-07-07 | cif/ Adding structures of 7039821, 7039822, 7039823, 7039824, 7039825, 7039826, 7039827, 7039828, 7039829, 7039830 via cif-deposit CGI script. |
7039823.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.