Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020631
Preview
| Coordinates | 2020631.cif |
|---|---|
| Structure factors | 2020631.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold |
|---|---|
| Formula | C29 H24 Au Br N2 |
| Calculated formula | C29 H24 Au Br N2 |
| SMILES | c1ccccc1CN1C(=[Au]Br)N(C(=C1c1ccccc1)c1ccccc1)Cc1ccccc1 |
| Title of publication | The non-isomorphous crystal structures of NHC—Au—Cl and NHC—Au—Br (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene) |
| Authors of publication | Tacke, Matthias; Dada, Oyinlola; O'Beirne, Cillian; Zhu, Xiangming; Müller-Bunz, Helge |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 857 - 860 |
| a | 7.0973 ± 0.0002 Å |
| b | 15.3919 ± 0.0003 Å |
| c | 45.4224 ± 0.0006 Å |
| α | 87.896 ± 0.002° |
| β | 87.876 ± 0.002° |
| γ | 89.871 ± 0.002° |
| Cell volume | 4955.23 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.303 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188957 (current) | 2016-12-06 | cif/ Updating files of 2020630, 2020631 Original log message: Adding full bibliography for 2020630--2020631.cif. |
2020631.cif 2020631.hkl |
| 187003 | 2016-10-07 | cif/ hkl/ Adding structures of 2020630, 2020631 via cif-deposit CGI script. |
2020631.cif 2020631.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.