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Information card for entry 4338862
Preview
| Coordinates | 4338862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H4 B2 Br18 Cl2 Cu N12 |
|---|---|
| Calculated formula | C19 H4 B2 Br18 Cl2 Cu N12 |
| Title of publication | Effects of the substituents in the TpxCu activation of dioxygen: an experimental study. |
| Authors of publication | Mairena, Miguel A.; Urbano, Juan; Carbajo, José; Maraver, J Joaquín; Alvarez, Eleuterio; Díaz-Requejo, M Mar; Pérez, Pedro J |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 18 |
| Pages of publication | 7428 - 7435 |
| a | 12.5043 ± 0.001 Å |
| b | 13.0229 ± 0.0012 Å |
| c | 15.5065 ± 0.0015 Å |
| α | 69.468 ± 0.002° |
| β | 75.945 ± 0.002° |
| γ | 69.019 ± 0.002° |
| Cell volume | 2188 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4338862.cif |
| 179491 | 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 4/33/88. |
4338862.cif |
| 116971 | 2014-06-14 | cif/ Adding structures of 4338862 via cif-deposit CGI script. |
4338862.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.