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Information card for entry 4334482
Preview
| Coordinates | 4334482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H36 Cr N6 |
|---|---|
| Calculated formula | C36 H36 Cr N6 |
| SMILES | c1cc(cc2[n]1[Cr]13([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1ccc(cc1c1cc(cc[n]31)C)C)[n]1ccc(cc21)C)C |
| Title of publication | New Complexes of Chromium(III) Containing Organic π-Radical Ligands: An Experimental and Density Functional Theory Study |
| Authors of publication | Mei Wang; Jason England; Thomas Weyhermüller; Swarna-Latha Kokatam; Christopher J. Pollock; Serena DeBeer; Jingmei Shen; Glenn P.A. Yap; Klaus H. Theopold; Karl Wieghardt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 4472 - 4487 |
| a | 18.1839 ± 0.0013 Å |
| b | 18.1839 ± 0.0013 Å |
| c | 15.4582 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4426.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
4334482.cif |
| 179447 | 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 4/33/44. |
4334482.cif |
| 100309 | 2014-02-04 | cif/ Adding structures of 4334482 via cif-deposit CGI script. |
4334482.cif |
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Users of the data should acknowledge the original authors of the
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