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Information card for entry 7206639
Preview
| Coordinates | 7206639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (±)-trans-1,2-Diaminocyclohexane |
|---|---|
| Chemical name | (±)-trans-1,2-Diaminocyclohexane |
| Formula | C6 H14 N2 |
| Calculated formula | C6 H14 N2 |
| SMILES | N[C@@H]1[C@H](CCCC1)N |
| Title of publication | Enantiomeric crystallization of (±)-trans-1,2-diaminocyclohexane under pressure |
| Authors of publication | Cai, Weizhao; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6742 |
| a | 8.4 ± 0.06 Å |
| b | 5.159 ± 0.005 Å |
| c | 7.61 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 330 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 520000 kPa |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.4255 |
| Residual factor for significantly intense reflections | 0.1889 |
| Weighted residual factors for significantly intense reflections | 0.3133 |
| Weighted residual factors for all reflections included in the refinement | 0.455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206639.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7206639.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206639.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206639.cif |
| 29969 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206638, 7206639, 7206640, 7206641, 7206642 via cif-deposit CGI script. |
7206639.cif |
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Users of the data should acknowledge the original authors of the
structural data.