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Information card for entry 7152410
Preview
| Coordinates | 7152410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H33 N P2 S |
|---|---|
| Calculated formula | C30 H33 N P2 S |
| SMILES | P(N(C(C)C)C(C)C)(=S)(c1ccccc1)c1c(P(c2ccccc2)c2ccccc2)cccc1 |
| Title of publication | Transformations of diphenylphosphinothioic acid tertiary amides mediated by directed ortho metallation. |
| Authors of publication | El Hajjouji, Hajar; Belmonte, Eva; García-López, Jesús; Fernández, Ignacio; Iglesias, María José; Roces, Laura; García-Granda, Santiago; El Laghdach, Anas; López Ortiz, Fernando |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 29 |
| Pages of publication | 5647 - 5658 |
| a | 13.63 ± 0.0005 Å |
| b | 10.2681 ± 0.0003 Å |
| c | 22.3237 ± 0.0006 Å |
| α | 90° |
| β | 119.548 ± 0.002° |
| γ | 90° |
| Cell volume | 2717.96 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152410.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152410.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152410.cif |
| 62952 | 2012-07-09 | cif/ Adding structures of 7152410, 7152411 via cif-deposit CGI script. |
7152410.cif |
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Users of the data should acknowledge the original authors of the
structural data.