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Information card for entry 4328248
Preview
| Coordinates | 4328248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H69 Cu Fe N4 P4 |
|---|---|
| Calculated formula | C60 H69 Cu Fe N4 P4 |
| SMILES | [Cu]123([Fe](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)[P](NC(C)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and Structural Characterization of High Spin M/Cu (M = Mn, Fe) Heterobimetallic and Fe/Cu2 Trimetallic Phosphinoamides |
| Authors of publication | Subramaniam Kuppuswamy; Benjamin G. Cooper; Mark W. Bezpalko; Bruce M. Foxman; Tamara M. Powers; Christine M. Thomas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 1866 - 1873 |
| a | 13.1827 ± 0.0008 Å |
| b | 14.6077 ± 0.0009 Å |
| c | 28.4509 ± 0.0018 Å |
| α | 90° |
| β | 95.017 ± 0.003° |
| γ | 90° |
| Cell volume | 5457.8 ± 0.6 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0378 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for all reflections | 0.0927 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4328248.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4328248.cif |
| 77198 | 2013-03-24 | cif/ Adding structures of 4328248 via cif-deposit CGI script. |
4328248.cif |
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Users of the data should acknowledge the original authors of the
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