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Information card for entry 7020711
Preview
| Coordinates | 7020711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 B F5 N P |
|---|---|
| Calculated formula | C36 H40 B F5 N P |
| SMILES | P(CC[B](/C=C/CCC)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Functional group chemistry at intramolecular frustrated Lewis pairs: substituent exchange at the Lewis acid site with 9-BBN. |
| Authors of publication | Erdmann, Markus; Rösener, Christian; Holtrichter-Rößmann, Thorsten; Daniliuc, Constantin G.; Fröhlich, Roland; Uhl, Werner; Würthwein, Ernst-Ulrich; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 3 |
| Pages of publication | 709 - 718 |
| a | 17.452 ± 0.0003 Å |
| b | 11.51 ± 0.0002 Å |
| c | 16.686 ± 0.0005 Å |
| α | 90° |
| β | 98.408 ± 0.001° |
| γ | 90° |
| Cell volume | 3315.73 ± 0.13 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7020711.cif |
| 179912 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/07. |
7020711.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020711.cif |
| 73646 | 2013-02-20 | cif/ Adding structures of 7020710, 7020711, 7020712, 7020713 via cif-deposit CGI script. |
7020711.cif |
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