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Information card for entry 4131044
Preview
| Coordinates | 4131044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(diphenylphosphaneyl)-N-(2-formylphenyl)benzamide |
|---|---|
| Formula | C26 H20 N O2 P |
| Calculated formula | C26 H20 N O2 P |
| SMILES | P(c1ccccc1)(c1c(cccc1)C(=O)Nc1ccccc1C=O)c1ccccc1 |
| Title of publication | Chiroptical Asymmetric Reaction Screening via Multicomponent Self-Assembly. |
| Authors of publication | De Los Santos, Zeus A.; Wolf, Christian |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 41 |
| Pages of publication | 13517 - 13520 |
| a | 16.096 ± 0.003 Å |
| b | 8.1863 ± 0.0017 Å |
| c | 17.391 ± 0.004 Å |
| α | 90° |
| β | 115.597 ± 0.003° |
| γ | 90° |
| Cell volume | 2066.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131044.cif |
| 241352 | 2019-11-25 | cif/ Adding structures of 4131044 via cif-deposit CGI script. |
4131044.cif |
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Users of the data should acknowledge the original authors of the
structural data.