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Information card for entry 4330505
Preview
| Coordinates | 4330505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H58 Co3 N6 P2 |
|---|---|
| Calculated formula | C57 H58 Co3 N6 P2 |
| SMILES | C1C2(C[N]34c5ccccc5[N]5(c6ccccc6)[Co]6783[N]1(c1ccccc1N6c1ccccc1)[Co]137([N]6(C2)c2ccccc2[N]1(c1ccccc1)[Co]45836[P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1)C |
| Title of publication | Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A Structural, Spectroscopic, Magnetic, and Computational Investigation into the Correlation of Molecular and Electronic Structure |
| Authors of publication | Alison R. Fout; Dianne J. Xiao; Qinliang Zhao; T. David Harris; Evan R. King; Emily V. Eames; Shao-Liang Zheng; Theodore A. Betley |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 10290 - 10299 |
| a | 18.2484 ± 0.0017 Å |
| b | 12.8958 ± 0.0012 Å |
| c | 41.2 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9695.5 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4330505.cif |
| 179408 | 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 4/33/05. |
4330505.cif |
| 79776 | 2013-04-05 | cif/ Adding structures of 4330505 via cif-deposit CGI script. |
4330505.cif |
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Users of the data should acknowledge the original authors of the
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