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Information card for entry 2020484
Preview
| Coordinates | 2020484.cif |
|---|---|
| Structure factors | 2020484.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [2,6-Bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II) |
|---|---|
| Formula | C29 H41 Cl N2 Ni O8 P2 |
| Calculated formula | C29 H41 Cl N2 Ni O8 P2 |
| SMILES | [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c3)(C(C)(C)C)C(C)(C)C |
| Title of publication | A comparative study of the packing of two polymorphs of the nickel(II) pincer complex [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II) |
| Authors of publication | García-Eleno, Marco A.; Quezada-Miriel, Magdalena; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 393 - 397 |
| a | 10.9248 ± 0.0009 Å |
| b | 21.5339 ± 0.0018 Å |
| c | 15.071 ± 0.0012 Å |
| α | 90° |
| β | 101.851 ± 0.001° |
| γ | 90° |
| Cell volume | 3469.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183643 (current) | 2016-06-17 | cif/ Updating files of 2020483, 2020484 Original log message: Adding full bibliography for 2020483--2020484.cif. |
2020484.cif 2020484.hkl |
| 182104 | 2016-04-14 | cif/ hkl/ Adding structures of 2020483, 2020484 via cif-deposit CGI script. |
2020484.cif 2020484.hkl |
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