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Information card for entry 1550040
Preview
| Coordinates | 1550040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C138 H148 Br8 Cl4 N12 Zn2 |
|---|---|
| Calculated formula | C114 H128 Br4 Cl4 N12 Zn2 |
| SMILES | [Zn]1([N](=C(N1c1ccc(C)cc1)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1)(N(/C(=N/c1ccc(cc1)C)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C)N(C(=N\c1ccc(cc1)C)/c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.[Zn](Cl)(Cl)([Cl-])[Cl-].Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1 |
| 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 | 17.6822 ± 0.0015 Å |
| b | 17.7483 ± 0.0017 Å |
| c | 25.194 ± 0.003 Å |
| α | 78.121 ± 0.007° |
| β | 77.607 ± 0.01° |
| γ | 60.899 ± 0.008° |
| Cell volume | 6699.7 ± 1.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1554 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1788 |
| Weighted residual factors for all reflections included in the refinement | 0.2083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.856 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1550040.cif |
| 211505 | 2018-10-18 | cif/ Adding structures of 1550040, 1550041, 1550042, 1550043 via cif-deposit CGI script. |
1550040.cif |
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Users of the data should acknowledge the original authors of the
structural data.