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Information card for entry 1517362
Preview
| Coordinates | 1517362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Ph,Me-PNP)MnH(CO)(bppm) |
|---|---|
| Formula | C61 H42 F24 Mn N O P4 |
| Calculated formula | C61 H42 F24 Mn N O P4 |
| SMILES | [MnH]12([P](CN(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([P](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C[P]2(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#[O] |
| Title of publication | Heterolytic cleavage of H2by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning |
| Authors of publication | Hulley, Elliott B.; Helm, Monte L.; Bullock, R. Morris |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4729 |
| a | 13.4167 ± 0.0003 Å |
| b | 33.2709 ± 0.0008 Å |
| c | 14.2193 ± 0.0003 Å |
| α | 90° |
| β | 106.658 ± 0.001° |
| γ | 90° |
| Cell volume | 6080.9 ± 0.2 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517362.cif |
| 126332 | 2014-11-06 | cif/ Updating files of 1517360, 1517361, 1517362, 1517363, 1517364, 1517365, 1517366 Original log message: Adding full bibliography for 1517360--1517366.cif. |
1517362.cif |
| 121944 | 2014-08-15 | cif/ Adding structures of 1517360, 1517361, 1517362, 1517363, 1517364, 1517365, 1517366 via cif-deposit CGI script. |
1517362.cif |
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