Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7020712
Preview
| Coordinates | 7020712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H57 B F5 N P2 |
|---|---|
| Calculated formula | C51 H57 B F5 N P2 |
| SMILES | P(CC[B]([n]1ccccc1)(CCP(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F)(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 | 10.848 ± 0.002 Å |
| b | 13.014 ± 0.003 Å |
| c | 19.466 ± 0.004 Å |
| α | 95.9 ± 0.03° |
| β | 92.54 ± 0.03° |
| γ | 110.5 ± 0.03° |
| Cell volume | 2550.9 ± 1.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1233 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
7020712.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. |
7020712.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020712.cif |
| 73646 | 2013-02-20 | cif/ Adding structures of 7020710, 7020711, 7020712, 7020713 via cif-deposit CGI script. |
7020712.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.