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Information card for entry 4325693
Preview
| Coordinates | 4325693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H48 Al2 N2 O8 |
|---|---|
| Calculated formula | C42 H48 Al2 N2 O8 |
| SMILES | [Al]123([N](=Cc4c(c(ccc4)OC)O1)[C@H]1[C@@H](CCCC1)[O]2[Al]12([N](=Cc4c(c(ccc4)OC)O1)[C@H]1[C@@H](CCCC1)[O]32)OCc1ccccc1)OCc1ccccc1.[Al]123([N](=Cc4c(c(ccc4)OC)O1)[C@@H]1[C@H](CCCC1)[O]2[Al]12([N](=Cc4c(c(ccc4)OC)O1)[C@@H]1[C@H](CCCC1)[O]32)OCc1ccccc1)OCc1ccccc1 |
| Title of publication | Ring-Opening Polymerization of Cyclic Esters and Trimethylene Carbonate Catalyzed by Aluminum Half-Salen Complexes |
| Authors of publication | Donald J. Darensbourg; Osit Karroonnirun; Stephanie J. Wilson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 6775 - 6787 |
| a | 20.036 ± 0.002 Å |
| b | 13.6282 ± 0.0014 Å |
| c | 17.6152 ± 0.0019 Å |
| α | 90° |
| β | 96.586 ± 0.006° |
| γ | 90° |
| Cell volume | 4778.2 ± 0.9 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.1061 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.2061 |
| Weighted residual factors for all reflections included in the refinement | 0.2099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179359 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/56. |
4325693.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325693.cif |
| 44766 | 2012-03-17 | ../uploads/cif-deposit/cod/cif Adding structures of 4325693 via cif-deposit CGI script. |
4325693.cif |
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