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Information card for entry 1505788
Preview
| Coordinates | 1505788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H64 N2 O4 Zr |
|---|---|
| Calculated formula | C42 H64 N2 O4 Zr |
| SMILES | [Zr]123(Oc4c(C(C)(C)C)cc(cc4C[N]2(Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)Cc1[n]3cccc1)C(C)(C)C)(OC(C)C)OC(C)C |
| Title of publication | Group 4 Complexes with Aminebisphenolate Ligands and Their Application for the Ring Opening Polymerization of Cyclic Esters |
| Authors of publication | Chmura, Amanda J.; Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.; Johnson, Anthony F.; Khunkamchoo, Prasert; Roberts, Sian L.; Wong, Stephen S. F. |
| Journal of publication | Macromolecules |
| Year of publication | 2006 |
| Journal volume | 39 |
| Journal issue | 21 |
| Pages of publication | 7250 |
| a | 11.079 ± 0.0001 Å |
| b | 20.281 ± 0.0002 Å |
| c | 18.947 ± 0.0002 Å |
| α | 90° |
| β | 97.383 ± 0.001° |
| γ | 90° |
| Cell volume | 4221.97 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0728 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1505788.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1505788.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505788.cif |
| 47739 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505784, 1505785, 1505786, 1505787, 1505788, 1505789, 1505790 via cif-deposit CGI script. |
1505788.cif |
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Users of the data should acknowledge the original authors of the
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