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Information card for entry 1542538
Preview
| Coordinates | 1542538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 F6 N8 O6 S2 Zn |
|---|---|
| Calculated formula | C24 H32 F6 N8 O6 S2 Zn |
| SMILES | Cc1cc(C)n2Cn3c(C)cc(C)[n]3[Zn]3([n]12)([n]1c(C)cc(C)n1Cn1c(C)cc(C)[n]31)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Homogeneous and silica-supported zinc complexes for the synthesis of propylene carbonate from propane-1,2-diol and carbon dioxide |
| Authors of publication | Comerford, James W.; Hart, Sam J.; North, Michael; Whitwood, Adrian C. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 4824 |
| a | 8.3731 ± 0.0003 Å |
| b | 8.6907 ± 0.0003 Å |
| c | 11.7281 ± 0.0005 Å |
| α | 68.851 ± 0.003° |
| β | 81.968 ± 0.003° |
| γ | 82.401 ± 0.003° |
| Cell volume | 785.04 ± 0.05 Å3 |
| Cell temperature | 110.05 ± 0.1 K |
| Ambient diffraction temperature | 110.05 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542538.cif |
| 185085 | 2016-08-07 | cif/ Updating files of 1542536, 1542537, 1542538 Original log message: Adding full bibliography for 1542536--1542538.cif. |
1542538.cif |
| 176842 | 2016-02-24 | cif/ Adding structures of 1542536, 1542537, 1542538 via cif-deposit CGI script. |
1542538.cif |
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Users of the data should acknowledge the original authors of the
structural data.