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Information card for entry 7246761
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| Coordinates | 7246761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ï?1/2hiral trans(+)N,N'-bis-(salicylidene)-1,2-diaminocyclohexane Schif base |
|---|---|
| Formula | C20 H22 N2 O2 |
| Calculated formula | C20 H22 N2 O2 |
| SMILES | [C@H]1([C@H](CCCC1)/N=C/c1c(cccc1)O)/N=C/c1c(cccc1)O.[C@@H]1([C@@H](CCCC1)/N=C/c1c(cccc1)O)/N=C/c1c(cccc1)O |
| Title of publication | DFT stimulation and experimental insights of chiral Cu(II)-salen scaffold within the pocket of MWW-zeolite and its catalytic study. |
| Authors of publication | Lakhani, Pratikkumar; Chodvadiya, Darshil; Jha, Prafulla K.; Gupta, Vivek Kumar; Trzybiński, Damian; Wozniak, Krzysztof; Kurzydłowski, Krzysztof; Goutam, U. K.; Srivastava, Himanshu; Modi, Chetan K. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 20 |
| Pages of publication | 14374 - 14386 |
| a | 15.7967 ± 0.0003 Å |
| b | 11.6889 ± 0.0002 Å |
| c | 9.4813 ± 0.0002 Å |
| α | 90° |
| β | 97.276 ± 0.002° |
| γ | 90° |
| Cell volume | 1736.59 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 284341 (current) | 2023-06-05 | cif/ Updating files of 7246761 Original log message: Adding full bibliography for 7246761.cif. |
7246761.cif |
| 283606 | 2023-05-09 | cif/ Adding structures of 7246761 via cif-deposit CGI script. |
7246761.cif |
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