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Information card for entry 4341998
Preview
| Coordinates | 4341998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H54 B Co N4 |
|---|---|
| Calculated formula | C50 H54 B Co N4 |
| SMILES | [Co]123[N]4=C5C=CC=CC=C5N2CCCCCCN3C2=CC=CC=CC2=[N]1CCCCCC4.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1 |
| Title of publication | Synthesis and Characterization of Mononuclear, Pseudotetrahedral Cobalt(III) Compounds. |
| Authors of publication | Kozhukh, Julia; Minier, Mikael A.; Lippard, Stephen J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 418 - 424 |
| a | 10.824 ± 0.003 Å |
| b | 13.521 ± 0.004 Å |
| c | 14.593 ± 0.004 Å |
| α | 87.014 ± 0.004° |
| β | 84.962 ± 0.004° |
| γ | 74.812 ± 0.004° |
| Cell volume | 2052.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1216 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341998.cif |
| 179522 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/19. |
4341998.cif |
| 130487 | 2015-02-04 | cif/ Updating files of 4341997, 4341998, 4341999, 4342000 Original log message: Adding full bibliography for 4341997--4342000.cif. |
4341998.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 {}' |
4341998.cif |
| 129151 | 2014-12-30 | cif/ Adding structures of 4341997, 4341998, 4341999, 4342000 via cif-deposit CGI script. |
4341998.cif |
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Users of the data should acknowledge the original authors of the
structural data.