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Information card for entry 4503551
Preview
| Coordinates | 4503551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal |
|---|---|
| Chemical name | trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal |
| Formula | C14 H30 N2 O2 |
| Calculated formula | C14 H30 N2 O2 |
| SMILES | C(C1CCC(CO)CC1)O.N[C@@H]1C[C@H](N)CCC1 |
| Title of publication | Efficient Isomeric Enrichment in Cocrystals of Cyclohexanediamines and Low Molecular Weight Diols |
| Authors of publication | Scott, Janet L.; Hachiken, Satoshi; Tanaka, Koichi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 2447 |
| a | 19.426 ± 0.0007 Å |
| b | 15.4031 ± 0.0006 Å |
| c | 5.173 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1547.87 ± 0.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503551.cif |
| 179569 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503551.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503551.cif |
| 41624 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503550, 4503551 via cif-deposit CGI script. |
4503551.cif |
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Users of the data should acknowledge the original authors of the
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