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Information card for entry 7038594
Preview
| Coordinates | 7038594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 Cl N O |
|---|---|
| Calculated formula | C11 H10 Cl N O |
| SMILES | ClCCn1cc(c2ccccc12)C=O |
| Title of publication | Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on indole: their synthesis, structure and application in the catalysis of Heck coupling and allylation of aldehydes. |
| Authors of publication | Singh, Mahabir P.; Saleem, Fariha; Rao, Gyandshwar K.; Kumar, S.; Joshi, Hemant; Singh, Ajai K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 15 |
| Pages of publication | 6718 - 6725 |
| a | 9.037 ± 0.002 Å |
| b | 9.87 ± 0.003 Å |
| c | 11.84 ± 0.003 Å |
| α | 90° |
| β | 111.558 ± 0.004° |
| γ | 90° |
| Cell volume | 982.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7038594.cif |
| 182690 | 2016-05-06 | cif/ Updating files of 7038593, 7038594, 7038595, 7038596 Original log message: Adding full bibliography for 7038593--7038596.cif. |
7038594.cif |
| 176995 | 2016-02-26 | cif/ Adding structures of 7038593, 7038594, 7038595, 7038596 via cif-deposit CGI script. |
7038594.cif |
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Users of the data should acknowledge the original authors of the
structural data.