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Information card for entry 2021485
Preview
| Coordinates | 2021485.cif |
|---|---|
| Structure factors | 2021485.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(imidazole)(5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride chloroform disolvate |
|---|---|
| Formula | C52 H38 Cl7 Mn N8 |
| Calculated formula | C52 H38 Cl7 Mn N8 |
| SMILES | [Mn]123([n]4c5=C(c6ccccc6)c6n2c(cc6)C(=c2[n]1c(C(=c1n3c(=C(c4cc5)c3ccccc3)cc1)c1ccccc1)cc2)c1ccccc1)([n]1c[nH]cc1)[n]1c[nH]cc1.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases |
| Authors of publication | Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 11.3475 ± 0.0002 Å |
| b | 14.2479 ± 0.0003 Å |
| c | 16.4138 ± 0.0004 Å |
| α | 92.51 ± 0.001° |
| β | 99.529 ± 0.001° |
| γ | 108.699 ± 0.001° |
| Cell volume | 2465.63 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021485.cif 2021485.hkl |
| 213637 | 2019-02-14 | cif/ hkl/ Adding structures of 2021485, 2021486, 2021487, 2021488 via cif-deposit CGI script. |
2021485.cif 2021485.hkl |
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Users of the data should acknowledge the original authors of the
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