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Information card for entry 7019272
Preview
| Coordinates | 7019272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 Fe2 N10 O4 |
|---|---|
| Calculated formula | C34 H32 Fe2 N10 O4 |
| SMILES | c12ccccc1C=[N]1[C@@H](C)C[N]3[Fe]41(N=N#N)(O2)[O](c1c(C=3)cccc1)[Fe]123([N](=Cc5c(cccc5)O2)[C@@H](C[N]1=Cc1ccccc1[O]43)C)N=N#N |
| Title of publication | Cycloaddition reactivity studies of first-row transition metal-azide complexes and alkynes: an inorganic click reaction for metalloenzyme inhibitor synthesis. |
| Authors of publication | Evangelio, Emi; Rath, Nigam P.; Mirica, Liviu M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 26 |
| Pages of publication | 8010 - 8021 |
| a | 8.5467 ± 0.0009 Å |
| b | 13.5994 ± 0.0016 Å |
| c | 14.4097 ± 0.0018 Å |
| α | 90° |
| β | 103.693 ± 0.006° |
| γ | 90° |
| Cell volume | 1627.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1011 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019272.cif |
| 179896 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/92. |
7019272.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 {}' |
7019272.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019272.cif |
| 62829 | 2012-07-09 | cif/ Adding structures of 7019271, 7019272, 7019273, 7019274, 7019275, 7019276, 7019277 via cif-deposit CGI script. |
7019272.cif |
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Users of the data should acknowledge the original authors of the
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