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Information card for entry 1514844
Preview
| Coordinates | 1514844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H32 B F10 O2 P S |
|---|---|
| Calculated formula | C36 H32 B F10 O2 P S |
| SMILES | [P+]1(S(OB([C@@H]2[C@@H]1CCCC2)(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.[P+]1(S(OB([C@H]2[C@H]1CCCC2)(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 | 10.5993 ± 0.0004 Å |
| b | 11.865 ± 0.0004 Å |
| c | 14.4165 ± 0.0009 Å |
| α | 92.7 ± 0.003° |
| β | 95.322 ± 0.002° |
| γ | 111.03 ± 0.004° |
| Cell volume | 1678.66 ± 0.14 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1514844.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. |
1514844.cif |
| 110283 | 2014-04-18 | cif/ Adding structures of 1514842, 1514843, 1514844 via cif-deposit CGI script. |
1514844.cif |
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Users of the data should acknowledge the original authors of the
structural data.