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Information card for entry 4078846
Preview
| Coordinates | 4078846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H29 F6 N5 O6 S2 |
|---|---|
| Calculated formula | C22 H29 F6 N5 O6 S2 |
| SMILES | n1(c[n+](cc1)C)Cc1[n+](nn(c1)c1c(cccc1C(C)C)C(C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Unsymmetrical Dicarbenes Based onN-Heterocyclic/Mesoionic Carbene Frameworks: A Stepwise Metalation Strategy for the Generation of a Dicarbene-Bridged Mixed-Metal Pd/Rh Complex |
| Authors of publication | Zamora, Matthew T.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 15 |
| Pages of publication | 5463 |
| a | 15.5497 ± 0.0007 Å |
| b | 14.4945 ± 0.0007 Å |
| c | 12.9298 ± 0.0006 Å |
| α | 90° |
| β | 102.301 ± 0.0006° |
| γ | 90° |
| Cell volume | 2847.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078846.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078846.cif |
| 178677 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88. |
4078846.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078846.cif |
| 66412 | 2012-09-09 | cif/ Adding structures of 4078846, 4078847, 4078848, 4078849 via cif-deposit CGI script. |
4078846.cif |
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Users of the data should acknowledge the original authors of the
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