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Information card for entry 4120636
Preview
| Coordinates | 4120636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 P |
|---|---|
| Calculated formula | C22 H29 P |
| SMILES | P(CCC=C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs. |
| Authors of publication | Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3293 |
| a | 11.3351 ± 0.0006 Å |
| b | 11.4675 ± 0.0004 Å |
| c | 17.6404 ± 0.0005 Å |
| α | 87.588 ± 0.004° |
| β | 77.145 ± 0.003° |
| γ | 61.359 ± 0.003° |
| Cell volume | 1956.39 ± 0.15 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120636.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120636.cif |
| 106637 | 2014-03-15 | cif/ Adding structures of 4120635, 4120636, 4120637, 4120638, 4120639, 4120640, 4120641, 4120642, 4120643, 4120644, 4120645, 4120646 via cif-deposit CGI script. |
4120636.cif |
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Users of the data should acknowledge the original authors of the
structural data.