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Information card for entry 4120709
Preview
| Coordinates | 4120709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H30 O3 P Y |
|---|---|
| Calculated formula | C21 H30 O3 P Y |
| SMILES | [Y]123456789%10%11%12([O]=P(OCC)(OCC)CC)([cH]%13[cH]1[cH]2[cH]3[cH]4%13)([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]1[cH]%12[cH]%11[cH]%10[cH]91 |
| Title of publication | Mechanistic Studies on Initiation and Propagation of Rare Earth Metal-Mediated Group Transfer Polymerization of Vinylphosphonates |
| Authors of publication | Stephan Salzinger; Benedikt S. Soller; Andriy Plikhta; Uwe B. Seemann; Eberhardt Herdtweck; Bernhard Rieger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 13030 - 13040 |
| a | 11.5091 ± 0.0004 Å |
| b | 8.2872 ± 0.0003 Å |
| c | 22.6167 ± 0.0008 Å |
| α | 90° |
| β | 101.516 ± 0.002° |
| γ | 90° |
| Cell volume | 2113.72 ± 0.13 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178984 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07. |
4120709.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4120709.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 {}' |
4120709.cif |
| 106811 | 2014-03-17 | cif/ Adding structures of 4120709 via cif-deposit CGI script. |
4120709.cif |
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Users of the data should acknowledge the original authors of the
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