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Information card for entry 2021488
Preview
| Coordinates | 2021488.cif |
|---|---|
| Structure factors | 2021488.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1,4-Diazabicyclo[2.2.2]octane)(5,10,15,20-tetraphenylporphyrin)manganese(III) chloride‒1,4-diazabicyclo[2.2.2]octane‒toluene‒water (4/4/4/1) |
|---|---|
| Formula | C63 H60 Cl Mn N8 O0.25 |
| Calculated formula | C63 H60 Cl Mn N8 O0.25 |
| 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 | 11.4402 ± 0.0002 Å |
| b | 13.4019 ± 0.0003 Å |
| c | 18.6407 ± 0.0004 Å |
| α | 95.774 ± 0.001° |
| β | 92.199 ± 0.001° |
| γ | 113.63 ± 0.001° |
| Cell volume | 2595.35 ± 0.09 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1668 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
2021488.cif 2021488.hkl |
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Users of the data should acknowledge the original authors of the
structural data.