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Information card for entry 7111546
Preview
| Coordinates | 7111546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C69 H78 N6 O3 |
|---|---|
| Calculated formula | C69 H78 N6 O3 |
| Title of publication | Imidazol-2-ylidene-4-olate: an anionic N-heterocyclic carbene pre-programmed for further derivatization |
| Authors of publication | Benhamou, Laure; César, Vincent; Gornitzka, Heinz; Lugan, Noël; Lavigne, Guy |
| Journal of publication | Chemical Communications |
| Year of publication | 2009 |
| Journal issue | 31 |
| Pages of publication | 4720 - 4722 |
| a | 14.609 ± 0.0008 Å |
| b | 15.3434 ± 0.001 Å |
| c | 15.8721 ± 0.0008 Å |
| α | 111.925 ± 0.003° |
| β | 98.312 ± 0.003° |
| γ | 108.34 ± 0.003° |
| Cell volume | 2990.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111546.cif |
| 180229 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15. |
7111546.cif |
| 96649 | 2014-01-29 | cif/ Adding structures of 7111545, 7111546, 7111547 via cif-deposit CGI script. |
7111546.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.