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Information card for entry 1508547
Preview
| Coordinates | 1508547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H79 Cl3 N4 O7 Zn2 |
|---|---|
| Calculated formula | C55 H79 Cl3 N4 O7 Zn2 |
| SMILES | [Zn]1234([O]5[Zn]67([O]1c1c8C[NH]2CC(C[NH]3Cc2c5c(C[NH]7CC(C[NH]6Cc1cc(c8)C(C)(C)C)(C)C)cc(c2)C(C)(C)C)(C)C)([O]=C(O4)c1c(cc(cc1C)C)C)OC(=O)c1c(cc(cc1C)C)C)[OH2].C(Cl)(Cl)Cl |
| Title of publication | Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst |
| Authors of publication | Buchard, Antoine; Jutz, Fabian; Kember, Michael R.; White, Andrew J. P.; Rzepa, Henry S.; Williams, Charlotte K. |
| Journal of publication | Macromolecules |
| Year of publication | 2012 |
| Journal volume | 45 |
| Journal issue | 17 |
| Pages of publication | 6781 |
| a | 13.1893 ± 0.0003 Å |
| b | 13.8705 ± 0.0004 Å |
| c | 17.902 ± 0.0005 Å |
| α | 76.412 ± 0.002° |
| β | 85.719 ± 0.002° |
| γ | 65.55 ± 0.003° |
| Cell volume | 2896.94 ± 0.15 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508547.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508547.cif |
| 72048 | 2013-01-21 | cif/ Adding structures of 1508547, 1508548 via cif-deposit CGI script. |
1508547.cif |
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Users of the data should acknowledge the original authors of the
structural data.