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Information card for entry 4125799
Preview
| Coordinates | 4125799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H84 Cl2 Ni P2 |
|---|---|
| Calculated formula | C42 H84 Cl2 Ni P2 |
| SMILES | [Ni]1([P]23CCCCCCCCCCCCCC[P]1(CCCCCCCCCCCCCC2)CCCCCCCCCCCCCC3)(Cl)Cl |
| Title of publication | Homeomorphic Isomerization as a Design Element in Container Molecules; Binding, Displacement, and Selective Transport of MCl2 Species (M = Pt, Pd, Ni). |
| Authors of publication | Kharel, Sugam; Joshi, Hemant; Bierschenk, Stephen; Stollenz, Michael; Taher, Deeb; Bhuvanesh, Nattamai; Gladysz, John A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 6 |
| Pages of publication | 2172 - 2175 |
| a | 16.166 ± 0.0006 Å |
| b | 13.71 ± 0.0005 Å |
| c | 19.9425 ± 0.0007 Å |
| α | 90° |
| β | 92.391 ± 0.002° |
| γ | 90° |
| Cell volume | 4416.1 ± 0.3 Å3 |
| Cell temperature | 110.15 K |
| Ambient diffraction temperature | 110.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193159 (current) | 2017-03-04 | cif/ Adding structures of 4125799 via cif-deposit CGI script. |
4125799.cif |
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