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Information card for entry 1557177
Preview
| Coordinates | 1557177.cif |
|---|---|
| Structure factors | 1557177.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II) |
|---|---|
| Formula | C40 H74 Co N8 S4 |
| Calculated formula | C40 H74 Co N8 S4 |
| SMILES | C(=N[Co](N=C=S)(N=C=S)(N=C=S)([N]12CC[N+](CC1)(CC2)CCCCCCCCCCCC)[N]12CC[N+](CC1)(CC2)CCCCCCCCCCCC)=S |
| Title of publication | Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II) |
| Authors of publication | Giltzau, Niels Ole; Köckerling, Martin |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | x200023 |
| a | 7.484 ± 0.001 Å |
| b | 8.587 ± 0.001 Å |
| c | 18.523 ± 0.002 Å |
| α | 83.782 ± 0.004° |
| β | 81.868 ± 0.004° |
| γ | 71.189 ± 0.004° |
| Cell volume | 1113 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247340 (current) | 2020-01-29 | cif/ hkl/ Adding structures of 1557177 via cif-deposit CGI script. |
1557177.cif 1557177.hkl |
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Users of the data should acknowledge the original authors of the
structural data.