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Information card for entry 4338864
Preview
| Coordinates | 4338864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H59 B2 Cu2 N13 O3 |
|---|---|
| Calculated formula | C45 H59 B2 Cu2 N13 O3 |
| 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 | 13.306 ± 0.0009 Å |
| b | 14.513 ± 0.0011 Å |
| c | 24.3521 ± 0.0018 Å |
| α | 90° |
| β | 103.797 ± 0.002° |
| γ | 90° |
| Cell volume | 4566.9 ± 0.6 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| 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 | Yes |
| 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. |
4338864.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. |
4338864.cif |
| 116973 | 2014-06-14 | cif/ Adding structures of 4338864 via cif-deposit CGI script. |
4338864.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.