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Information card for entry 1550043
Preview
| Coordinates | 1550043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H102 Cl28 N8 |
|---|---|
| Calculated formula | C74 H102 Cl28 N8 |
| SMILES | [Cl-].[Cl-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.N(CN(C(=N\c1ccc(C)cc1)\c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1)(/C(=N/c1ccc(C)cc1)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1 |
| Title of publication | Interaction of an imidazolium-2-amidinate (NHC-CDI) zwitterion with zinc dichloride in dichloromethane: role as ligands and C-Cl activation promoters. |
| Authors of publication | Sánchez-Roa, David; Santiago, Tomás G; Fernández-Millán, Maria; Cuenca, Tomás; Palma, Pilar; Cámpora, Juan; Mosquera, Marta E. G. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 89 |
| Pages of publication | 12586 - 12589 |
| a | 12.838 ± 0.006 Å |
| b | 15.476 ± 0.015 Å |
| c | 27.491 ± 0.009 Å |
| α | 98.93 ± 0.04° |
| β | 92.92 ± 0.03° |
| γ | 110.32 ± 0.05° |
| Cell volume | 5027 ± 6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.198 |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.2284 |
| Weighted residual factors for all reflections included in the refinement | 0.2905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228271 (current) | 2019-11-17 | cif/ Updating files of 1550040, 1550041, 1550042, 1550043 Original log message: Adding full bibliography for 1550040--1550043.cif. |
1550043.cif |
| 211505 | 2018-10-18 | cif/ Adding structures of 1550040, 1550041, 1550042, 1550043 via cif-deposit CGI script. |
1550043.cif |
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Users of the data should acknowledge the original authors of the
structural data.