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Information card for entry 2021487
Preview
| Coordinates | 2021487.cif |
|---|---|
| Structure factors | 2021487.hkl |
| Original IUCr paper | HTML |
| Chemical name | Chlorido(pyridine)(5,10,15,20-tetraphenylporphryinato)manganese(III) pyridine disolvate |
|---|---|
| Formula | C59 H43 Cl Mn N7 |
| Calculated formula | C59 H43 Cl Mn N7 |
| SMILES | [Mn]123(Cl)(n4c5=C(c6[n]2c(=C(c2ccccc2)c2n3c(C(=c3[n]1c(cc3)C(=c4cc5)c1ccccc1)c1ccccc1)cc2)cc6)c1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1 |
| 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 | 11.0499 ± 0.0001 Å |
| b | 12.1051 ± 0.0001 Å |
| c | 18.5362 ± 0.0002 Å |
| α | 90.177 ± 0.001° |
| β | 90.324 ± 0.001° |
| γ | 110.537 ± 0.001° |
| Cell volume | 2321.76 ± 0.04 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213637 (current) | 2019-02-14 | cif/ hkl/ Adding structures of 2021485, 2021486, 2021487, 2021488 via cif-deposit CGI script. |
2021487.cif 2021487.hkl |
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Users of the data should acknowledge the original authors of the
structural data.