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Information card for entry 4067113
Preview
| Coordinates | 4067113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H23 B F15 N O |
|---|---|
| Calculated formula | C36 H23 B F15 N O |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B](/C=C(\c1ccccc1)C1C(=[N+]2CCOCC2)CCCC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Addition of Enamines or Pyrroles and B(C6F5)3“Frustrated Lewis Pairs” to Alkynes |
| Authors of publication | Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6422 |
| a | 10.057 ± 0.0005 Å |
| b | 19.7317 ± 0.0011 Å |
| c | 16.1914 ± 0.0009 Å |
| α | 90° |
| β | 98.613 ± 0.003° |
| γ | 90° |
| Cell volume | 3176.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4067113.cif |
| 178562 | 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 4/06/71. |
4067113.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067113.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067113.cif |
| 34086 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067113, 4067114, 4067115, 4067116, 4067117, 4067118, 4067119, 4067120, 4067121 via cif-deposit CGI script. |
4067113.cif |
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Users of the data should acknowledge the original authors of the
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