Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019727
Preview
| Coordinates | 7019727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41.5 H44 B Cl3 F15 P |
|---|---|
| Calculated formula | C41.5 H44 B Cl3 F15 P |
| SMILES | [P+](C(=C=C=C([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)CCC)CCC)(C(C)(C)C)(C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives. |
| Authors of publication | Feldhaus, Philipp; Schirmer, Birgitta; Wibbeling, Birgit; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 30 |
| Pages of publication | 9135 - 9142 |
| a | 12.918 ± 0.0003 Å |
| b | 14.0824 ± 0.0008 Å |
| c | 24.6152 ± 0.0013 Å |
| α | 84.704 ± 0.003° |
| β | 82.226 ± 0.002° |
| γ | 82.855 ± 0.003° |
| Cell volume | 4389.3 ± 0.4 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 | 0.0815 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1725 |
| Weighted residual factors for all reflections included in the refinement | 0.1871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7019727.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019727.cif |
| 64287 | 2012-08-12 | cif/ Adding structures of 7019725, 7019726, 7019727, 7019728, 7019729, 7019730 via cif-deposit CGI script. |
7019727.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.