Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514843
Preview
| Coordinates | 1514843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H28 B F10 O2 P S |
|---|---|
| Calculated formula | C33 H28 B F10 O2 P S |
| SMILES | [P+]1(S(O[B](CC1C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=O)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Reactions of phosphorus/boron frustrated Lewis pairs with SO2 |
| Authors of publication | Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 213 |
| a | 13.2898 ± 0.0003 Å |
| b | 13.3521 ± 0.0006 Å |
| c | 22.579 ± 0.0009 Å |
| α | 73.392 ± 0.003° |
| β | 73.073 ± 0.003° |
| γ | 83.328 ± 0.004° |
| Cell volume | 3670.7 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514843.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514843.cif |
| 110283 | 2014-04-18 | cif/ Adding structures of 1514842, 1514843, 1514844 via cif-deposit CGI script. |
1514843.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.