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Information card for entry 4068794
Preview
| Coordinates | 4068794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | in paper 3a |
|---|---|
| Formula | C26 H34 B F6 N4 P |
| Calculated formula | C26 H34 B F6 N4 P |
| SMILES | [B]([n]1cn(C(C)(C)C)cc1)([n]1cn(cc1)C(C)(C)C)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | New Structural Motifs of Lithium N-Heterocyclic Carbene Complexes with Bis(3-tert-butylimidazol-2-ylidene)dialkylborate Ligands† |
| Authors of publication | Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 12 |
| Pages of publication | 3532 |
| a | 15.778 ± 0.004 Å |
| b | 8.529 ± 0.002 Å |
| c | 20.67 ± 0.006 Å |
| α | 90° |
| β | 91.554 ± 0.006° |
| γ | 90° |
| Cell volume | 2780.6 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4068794.cif |
| 178577 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/87. |
4068794.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068794.cif |
| 39976 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068792, 4068793, 4068794, 4068795 via cif-deposit CGI script. |
4068794.cif |
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