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Information card for entry 4104269
Preview
| Coordinates | 4104269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H31 Cl2 N4 O2 Ta |
|---|---|
| Calculated formula | C26 H31 Cl2 N4 O2 Ta |
| SMILES | [Ta]12(Cl)(Cl)(N(c3c(N1C(C)C)cc(OC)cc3)c1c(N2C(C)C)cc(OC)cc1)=Nc1ccccc1 |
| Title of publication | One- and Two-Electron Reactivity of a Tantalum(V) Complex with a Redox-Active Tris(amido) Ligand |
| Authors of publication | Andy I. Nguyen; Karen J. Blackmore; Shawn M. Carter; Ryan A. Zarkesh; Alan F. Heyduk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 3307 - 3316 |
| a | 9.3551 ± 0.0006 Å |
| b | 9.843 ± 0.0007 Å |
| c | 14.4426 ± 0.001 Å |
| α | 94.5768 ± 0.0008° |
| β | 97.6611 ± 0.0008° |
| γ | 92.9604 ± 0.0009° |
| Cell volume | 1311.22 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178788 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/42. |
4104269.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 {}' |
4104269.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104269.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104269.cif |
| 28792 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4104269 via cif-deposit CGI script. |
4104269.cif |
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Users of the data should acknowledge the original authors of the
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