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Information card for entry 1504432
Preview
| Coordinates | 1504432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H78 Ca2 Cl2 N4 O4 |
|---|---|
| Calculated formula | C46 H78 Ca2 Cl2 N4 O4 |
| SMILES | [Ca]123(Oc4c(cc(cc4C=[N]1CC[N]2(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[Cl][Ca]12(Oc4c(cc(cc4C=[N]1CC[N]2(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[Cl]3 |
| Title of publication | Ring-Opening Polymerization of Cyclic Monomers by Complexes Derived from Biocompatible Metals. Production of Poly(lactide), Poly(trimethylene carbonate), and Their Copolymers |
| Authors of publication | Darensbourg, Donald J.; Choi, Wonsook; Karroonnirun, Osit; Bhuvanesh, Nattamai |
| Journal of publication | Macromolecules |
| Year of publication | 2008 |
| Journal volume | 41 |
| Journal issue | 10 |
| Pages of publication | 3493 |
| a | 19.4608 ± 0.001 Å |
| b | 19.4608 ± 0.001 Å |
| c | 13.794 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5224.1 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n :2 |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504432.cif |
| 176729 | 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. |
1504432.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504432.cif |
| 42046 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504432 via cif-deposit CGI script. |
1504432.cif |
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