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Information card for entry 4326465
Preview
| Coordinates | 4326465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H70 N O4 Ta |
|---|---|
| Calculated formula | C41 H70 N O4 Ta |
| SMILES | [Ta]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.CCCCC |
| Title of publication | Designing Catalysts for Nitrene Transfer Using Early Transition Metals and Redox-Active Ligands |
| Authors of publication | Alan F. Heyduk; Ryan A. Zarkesh; Andy I. Nguyen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 9849 - 9863 |
| a | 9.9363 ± 0.0011 Å |
| b | 20.418 ± 0.002 Å |
| c | 20.47 ± 0.002 Å |
| α | 90° |
| β | 92.0886 ± 0.0015° |
| γ | 90° |
| Cell volume | 4150.2 ± 0.7 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4326465.cif |
| 179367 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/64. |
4326465.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 {}' |
4326465.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326465.cif |
| 48714 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326465 via cif-deposit CGI script. |
4326465.cif |
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