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Information card for entry 2235157
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| Coordinates | 2235157.cif |
|---|---|
| Structure factors | 2235157.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Aminocyclohexan-1-aminium thiocyanate |
|---|---|
| Formula | C7 H15 N3 S |
| Calculated formula | C7 H15 N3 S |
| SMILES | [NH3+][C@H]1CCCC[C@@H]1N.[S-]C#N.[NH3+][C@@H]1CCCC[C@H]1N.[S-]C#N |
| Title of publication | 2-Aminocyclohexan-1-aminium thiocyanate |
| Authors of publication | Salem, Halima F.; Hasbullah, Siti Aishah; Yamin, Bohari M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1732 |
| a | 8.59 ± 0.003 Å |
| b | 12.885 ± 0.005 Å |
| c | 17.237 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1907.8 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235157.cif 2235157.hkl |
| 181273 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/51. |
2235157.cif 2235157.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235157.cif 2235157.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235157.cif 2235157.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235157.cif 2235157.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235157.cif 2235157.hkl |
| 61834 | 2012-07-05 | cif/ Adding structures of 2235157 via cif-deposit CGI script. |
2235157.cif |
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Users of the data should acknowledge the original authors of the
structural data.