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Information card for entry 4075816
Preview
| Coordinates | 4075816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H28 B F15 O2 S Zr |
|---|---|
| Calculated formula | C40 H28 B F15 O2 S Zr |
| SMILES | [Zr]12345678(Sc9ccccc9OC)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)[O]1CCCC1.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Model Studies of Methacrylate Chain Transfer Polymerization Mediated by Cationic Zirconocenetert-Butyl Enolate |
| Authors of publication | Lian, Bing; Lehmann, Christian W.; Navarro, Christophe; Carpentier, Jean-François |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 10 |
| Pages of publication | 2466 |
| a | 12.9296 ± 0.0002 Å |
| b | 12.9776 ± 0.0002 Å |
| c | 22.904 ± 0.0003 Å |
| α | 90° |
| β | 105.394 ± 0.001° |
| γ | 90° |
| Cell volume | 3705.3 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178647 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58. |
4075816.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 {}' |
4075816.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075816.cif |
| 50681 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075816 via cif-deposit CGI script. |
4075816.cif |
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Users of the data should acknowledge the original authors of the
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