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Information card for entry 4338257
Preview
| Coordinates | 4338257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Co(II)N4H(MeCN)](OTf)(BPh4) |
|---|---|
| Formula | C42 H45 B Co F3 N5 O3 S |
| Calculated formula | C42 H45 B Co F3 N5 O3 S |
| SMILES | [Co]123([N]4=C(c5[n]2c(ccc5)C(=[N]1CCC[NH]3CCC4)C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Studies of Cobalt-Mediated Electrocatalytic CO2 Reduction Using a Redox-Active Ligand. |
| Authors of publication | Lacy, David C.; McCrory, Charles C. L.; Peters, Jonas C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 4980 - 4988 |
| a | 17.3997 ± 0.0012 Å |
| b | 12.7606 ± 0.0008 Å |
| c | 18.5157 ± 0.001 Å |
| α | 90° |
| β | 106.663 ± 0.001° |
| γ | 90° |
| Cell volume | 3938.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338257.cif |
| 179485 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82. |
4338257.cif |
| 115690 | 2014-06-05 | cif/ Updating files of 4338256, 4338257, 4338258 Original log message: Adding full bibliography for 4338256--4338258.cif. |
4338257.cif |
| 112258 | 2014-04-30 | cif/ Adding structures of 4338256, 4338257, 4338258 via cif-deposit CGI script. |
4338257.cif |
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