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Information card for entry 1513868
Preview
| Coordinates | 1513868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H60 Cr Fe N3 P4 |
|---|---|
| Calculated formula | C48 H60 Cr Fe N3 P4 |
| SMILES | [Fe]123([Cr](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](C)(C)C |
| Title of publication | A series of C3-symmetric heterobimetallic Cr–M (M = Fe, Co and Cu) complexes |
| Authors of publication | Kuppuswamy, Subramaniam; Bezpalko, Mark W.; Powers, Tamara M.; Wilding, Matthew J. T.; Brozek, Carl K.; Foxman, Bruce M.; Thomas, Christine M. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1617 |
| a | 16.2739 ± 0.0003 Å |
| b | 16.2739 ± 0.0003 Å |
| c | 23.1328 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5305.69 ± 0.18 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for all reflections | 0.0985 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513868.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1513868.cif |
| 107094 | 2014-03-17 | cif/ Adding structures of 1513865, 1513866, 1513867, 1513868, 1513869, 1513870 via cif-deposit CGI script. |
1513868.cif |
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