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Information card for entry 1546639
Preview
| Coordinates | 1546639.cif |
|---|---|
| Structure factors | 1546639.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione) |
|---|---|
| Formula | C16 H22 N4 S2 |
| Calculated formula | C16 H22 N4 S2 |
| Title of publication | 3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione) |
| Authors of publication | Partl, Gabriel; Laus, Gerhard; Kahlenberg, Volker; Huppertz, Hubert; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170599 |
| a | 7.1335 ± 0.0005 Å |
| b | 10.6863 ± 0.0005 Å |
| c | 11.883 ± 0.0006 Å |
| α | 99.856 ± 0.004° |
| β | 93.53 ± 0.005° |
| γ | 101.937 ± 0.005° |
| Cell volume | 868.75 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546639.cif 1546639.hkl |
| 199233 | 2017-07-25 | cif/ hkl/ Adding structures of 1546639 via cif-deposit CGI script. |
1546639.cif 1546639.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.