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Information card for entry 1543421
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| Coordinates | 1543421.cif |
|---|---|
| Structure factors | 1543421.hkl |
| Original IUCr paper | HTML |
| Chemical name | Cyclohexane-1,4-diammonium dithiocyanate |
|---|---|
| Formula | C8 H16 N4 S2 |
| Calculated formula | C8 H16 N4 S2 |
| SMILES | [NH3+]C1CCC([NH3+])CC1.[S-]C#N.[S-]C#N |
| Title of publication | Cyclohexane-1,4-diammonium dithiocyanate |
| Authors of publication | Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160864 |
| a | 8.2286 ± 0.0003 Å |
| b | 14.9146 ± 0.0006 Å |
| c | 10.4058 ± 0.0004 Å |
| α | 90° |
| β | 111.423 ± 0.001° |
| γ | 90° |
| Cell volume | 1188.83 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183360 (current) | 2016-06-11 | cif/ hkl/ Adding structures of 1543421 via cif-deposit CGI script. |
1543421.cif 1543421.hkl |
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Users of the data should acknowledge the original authors of the
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