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Information card for entry 4066413
Preview
| Coordinates | 4066413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 B F4 N2 O5 |
|---|---|
| Calculated formula | C19 H17 B F4 N2 O5 |
| SMILES | [B](F)(F)(F)[F-].O(C(=O)c1cc2[n+](cn(C)c2cc1C(=O)OC)C(=O)c1ccccc1)C |
| Title of publication | Acyl Protection Strategy for Synthesis of a Protic NHC Complex via N-Acyl Methanolysis† |
| Authors of publication | Dobereiner, Graham E.; Chamberlin, Catherine A.; Schley, Nathan D.; Crabtree, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5728 |
| a | 8.03604 ± 0.00015 Å |
| b | 13.4879 ± 0.0003 Å |
| c | 18.4796 ± 0.0003 Å |
| α | 90° |
| β | 92.7252 ± 0.001° |
| γ | 90° |
| Cell volume | 2000.73 ± 0.07 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4066413.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066413.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066413.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066413.cif |
| 33887 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066413, 4066414, 4066415 via cif-deposit CGI script. |
4066413.cif |
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Users of the data should acknowledge the original authors of the
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