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Information card for entry 7019725
Preview
| Coordinates | 7019725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H35 B F15 P |
|---|---|
| Calculated formula | C49 H35 B F15 P |
| SMILES | CCCC(=C(\C#CCCC)[P+](c1c(cccc1)C)(c1c(cccc1)C)c1c(cccc1)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 |
| 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 | 24.8125 ± 0.0007 Å |
| b | 19.0369 ± 0.0006 Å |
| c | 20.6797 ± 0.0005 Å |
| α | 90° |
| β | 116.062 ± 0.002° |
| γ | 90° |
| Cell volume | 8774.9 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179901 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/97. |
7019725.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019725.cif |
| 64287 | 2012-08-12 | cif/ Adding structures of 7019725, 7019726, 7019727, 7019728, 7019729, 7019730 via cif-deposit CGI script. |
7019725.cif |
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Users of the data should acknowledge the original authors of the
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