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Information card for entry 2242555
Preview
| Coordinates | 2242555.cif |
|---|---|
| Structure factors | 2242555.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (Acetato-κ^2^<i>O</i>,<i>O</i>')(methanol-κ<i>O</i>)[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']manganese(II) tetraphenylborate |
|---|---|
| Formula | C45 H45 B Mn N4 O3 |
| Calculated formula | C45 H45 B Mn N4 O3 |
| SMILES | [Mn]1234([OH]C)([O]=C(O1)C)[n]1c(C[N]2(Cc2[n]3cccc2)Cc2[n]4cccc2)cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of a seven-coordinate manganese(II) complex with tris(pyridin-2-ylmethyl)amine (TMPA) |
| Authors of publication | Frey, Steven T.; Ramirez, Hillary A.; Kaur, Manpreet; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1075 - 1078 |
| a | 11.3885 ± 0.0008 Å |
| b | 11.7598 ± 0.0007 Å |
| c | 15.6703 ± 0.001 Å |
| α | 82.041 ± 0.005° |
| β | 70.671 ± 0.006° |
| γ | 85.87 ± 0.005° |
| Cell volume | 1960.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0751 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242555.cif 2242555.hkl |
| 208965 | 2018-07-11 | cif/ hkl/ Adding structures of 2242555 via cif-deposit CGI script. |
2242555.cif 2242555.hkl |
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Users of the data should acknowledge the original authors of the
structural data.