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Information card for entry 4316713
Preview
| Coordinates | 4316713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 B Cu F4 N8 Se |
|---|---|
| Calculated formula | C15 H18 B Cu F4 N8 Se |
| SMILES | [Cu]12([Se]=C3N(C)C=CN3C)[n]3n(ccc3)C(n3[n]1ccc3)n1[n]2ccc1.[B](F)(F)(F)[F-] |
| Title of publication | Probing the Antioxidant Action of Selenium and Sulfur Using Cu(I)-Chalcogenone Tris(pyrazolyl)methane and -borate Complexes |
| Authors of publication | Martin M. Kimani; Julia L. Brumaghim; Don VanDerveer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9200 - 9211 |
| a | 10.176 ± 0.002 Å |
| b | 17.734 ± 0.003 Å |
| c | 22.586 ± 0.004 Å |
| α | 90° |
| β | 96.47 ± 0.03° |
| γ | 90° |
| Cell volume | 4049.9 ± 1.3 Å3 |
| Cell temperature | 168.15 K |
| Ambient diffraction temperature | 168.15 K |
| Number of distinct elements | 7 |
| 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316713.cif |
| 179247 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67. |
4316713.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316713.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316713.cif |
| 10219 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316713 via cif-deposit CGI script. |
4316713.cif |
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Users of the data should acknowledge the original authors of the
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