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Information card for entry 4085768
Preview
| Coordinates | 4085768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H25.5 Mn N7.5 Na O3 |
|---|---|
| Calculated formula | C33 H25.5 Mn N7.5 Na O3 |
| SMILES | c1ccc(C(=O)c2ccncc2)n1[Mn](n1cccc1C(=O)c1ccncc1)n1cccc1C(=O)c1ccncc1.CC#N.N#CC.[Na+] |
| Title of publication | Iron and Manganese Complexes of 2-Carbonyl Pyrrolyls: Scorpionate Sandwich Anions and Extended Structures |
| Authors of publication | Li, Lihong; Clarkson, Guy J.; Lees, Martin R.; Howson, Suzanne E.; Tan, Sze-yin; Turner, Scott S.; Scott, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2543 |
| a | 10.306 ± 0.0004 Å |
| b | 12.9626 ± 0.0004 Å |
| c | 13.0826 ± 0.0006 Å |
| α | 63.489 ± 0.004° |
| β | 80.865 ± 0.004° |
| γ | 80.113 ± 0.003° |
| Cell volume | 1534.03 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4085768.cif |
| 286259 | 2023-09-07 | cif/4 Fixing Z values and formulae |
4085768.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085768.cif |
| 152899 | 2015-08-05 | cif/ Updating files of 4085764, 4085765, 4085766, 4085767, 4085768, 4085769 Original log message: Adding full bibliography for 4085764--4085769.cif. |
4085768.cif |
| 136634 | 2015-05-16 | cif/ Adding structures of 4085764, 4085765, 4085766, 4085767, 4085768, 4085769 via cif-deposit CGI script. |
4085768.cif |
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Users of the data should acknowledge the original authors of the
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