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Information card for entry 2241098
Preview
| Coordinates | 2241098.cif |
|---|---|
| Structure factors | 2241098.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(1,3-dimesityl-4,5-dihydro-1<i>H</i>-imidazol-3-ium) tetrabromidocobaltate(II) bromide chloroform hexasolvate |
|---|---|
| Formula | C69 H87 Br5 Cl18 Co N6 |
| Calculated formula | C69 H87 Br5 Cl18 Co N6 |
| SMILES | C1=[N+](c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C.[Br-][Co](Br)(Br)[Br-].[Br-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Crystal structure of tris(1,3-dimesityl-4,5-dihydro-1<i>H</i>-imidazol-3-ium) tetrabromidocobaltate(II) bromide chloroform hexasolvate |
| Authors of publication | Rais, Eduard; Flörke, Ulrich; Wilhelm, René |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | m177 - m178 |
| a | 16.0535 ± 0.0014 Å |
| b | 16.0535 ± 0.0014 Å |
| c | 61.79 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 13791 ± 3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.789 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241098.cif 2241098.hkl |
| 158352 | 2015-09-26 | cif/ hkl/ Adding structures of 2241098 via cif-deposit CGI script. |
2241098.cif 2241098.hkl |
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Users of the data should acknowledge the original authors of the
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