Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512019
Preview
| Coordinates | 1512019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H138 Al4 N2 O8 |
|---|---|
| Calculated formula | C88 H138 Al4 N2 O8 |
| SMILES | [Al]12(Oc3c(cc(C(C)(C)C)cc3C[N]2(Cc2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)CC[O]1[Al]2([O]([Al]3([O](CC[N]45[Al](Oc6c(C(C)(C)C)cc(C(C)(C)C)cc6C4)(Oc4c(C5)cc(cc4C(C)(C)C)C(C)(C)C)C)CC[O]23)(C)C)CC1)(C)C)C(C)(C)C)C.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Lactide Cyclopolymerization Kinetics, X-ray Structure, and Solution Dynamics of (tBu-SalAmEE)Al and a Cautionary Tale Of Polymetalate Formation |
| Authors of publication | Reisberg, Solomon H.; Hurley, Harry J.; Mathers, Robert T.; Tanski, Joseph M.; Getzler, Yutan D. Y. L. |
| Journal of publication | Macromolecules |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 9 |
| Pages of publication | 3273 |
| a | 15.7323 ± 0.0007 Å |
| b | 25.4667 ± 0.0011 Å |
| c | 11.7586 ± 0.0005 Å |
| α | 90° |
| β | 106.335 ± 0.001° |
| γ | 90° |
| Cell volume | 4520.9 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1512019.cif |
| 91928 | 2013-12-27 | cif/1/51/ (saulius@koala.ibt.lt) Correcting bibliography in '20/1512018.cif' and '20/1512019.cif'. |
1512019.cif |
| 87169 | 2013-07-14 | cif/ Adding structures of 1512018, 1512019 via cif-deposit CGI script. |
1512019.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.