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Information card for entry 4514253
Preview
| Coordinates | 4514253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H20 N4 O3 Pd |
|---|---|
| Calculated formula | C24 H20 N4 O3 Pd |
| SMILES | [Pd]12([N]#CC)[n]3c4c(N1C(=O)[C@@H](N1C(=O)c5c(cccc5)C1=O)[C@@H](C2)C)cccc4ccc3.[Pd]12([N]#CC)[n]3c4c(N1C(=O)[C@H](N1C(=O)c5c(cccc5)C1=O)[C@H](C2)C)cccc4ccc3 |
| Title of publication | Experimental and Computational Studies on Remote γ-C(sp3)‒H Silylation and Germanylation of Aliphatic Carboxamides |
| Authors of publication | Deb, Arghya; Singh, Sukriti; Seth, Kapileswar; Pimparkar, Sandeep; Bhaskararao, Bangaru; Guin, Srimanta; Sunoj, Raghavan B.; Maiti, Debabrata |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 8171 |
| a | 8.323 ± 0.002 Å |
| b | 11.108 ± 0.002 Å |
| c | 11.747 ± 0.003 Å |
| α | 95.97 ± 0.018° |
| β | 98.14 ± 0.02° |
| γ | 94.164 ± 0.018° |
| Cell volume | 1065 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2606 |
| Residual factor for significantly intense reflections | 0.1739 |
| Weighted residual factors for significantly intense reflections | 0.3856 |
| Weighted residual factors for all reflections included in the refinement | 0.4866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255805 (current) | 2020-09-02 | cif/4 Fixing Z values and formulae |
4514253.cif |
| 203977 | 2017-12-05 | cif/ Updating files of 4514253 Original log message: Adding full bibliography for 4514253.cif. |
4514253.cif |
| 202479 | 2017-11-02 | cif/ Adding structures of 4514253 via cif-deposit CGI script. |
4514253.cif |
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Users of the data should acknowledge the original authors of the
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