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Information card for entry 4123531
Preview
| Coordinates | 4123531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (12-TMC) cobalt(II) nitrite |
|---|---|
| Formula | C36 H48 B Co N5 O2 |
| Calculated formula | C36 H48 B Co N5 O2 |
| SMILES | [Co]1234([N]5(CC[N]3(C)CC[N]2(C)CC[N]1(CC5)C)C)ON=[O]4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Reactions of Co(III)-Nitrosyl Complexes with Superoxide and Their Mechanistic Insights. |
| Authors of publication | Kumar, Pankaj; Lee, Yong-Min; Park, Young Jun; Siegler, Maxime A.; Karlin, Kenneth D.; Nam, Wonwoo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 13 |
| Pages of publication | 4284 - 4287 |
| a | 21.1749 ± 0.0004 Å |
| b | 10.2395 ± 0.0002 Å |
| c | 31.0614 ± 0.0006 Å |
| α | 90° |
| β | 92.662 ± 0.001° |
| γ | 90° |
| Cell volume | 6727.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123531.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4123531.cif |
| 179037 | 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 4/12/35. |
4123531.cif |
| 138200 | 2015-06-05 | cif/ Updating files of 4123530, 4123531, 4123532, 4123533 Original log message: Adding full bibliography for 4123530--4123533.cif. |
4123531.cif |
| 134383 | 2015-03-26 | cif/ Adding structures of 4123531 via cif-deposit CGI script. |
4123531.cif |
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Users of the data should acknowledge the original authors of the
structural data.