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Information card for entry 7206923
Preview
| Coordinates | 7206923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H50 Cl8 N2 O8 |
|---|---|
| Calculated formula | C52 H50 Cl8 N2 O8 |
| SMILES | c1c(CC(=O)O)c(c(cc1)Cl)Cl.c1(c(cccc1CC(=O)[O-])Cl)Cl.c1ccccc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccccc1.c1(c(cccc1CC(=O)O)Cl)Cl.c1(c(cccc1CC(=O)[O-])Cl)Cl |
| Title of publication | Crystal structure of a hybrid salt–cocrystal and its resolution by preferential crystallization: ((±)trans-N,N′-dibenzyldiaminocyclohexane)(2,3-dichlorophenylacetic acid)4 |
| Authors of publication | Mahieux, Julien; Gonella, Silvia; Sanselme, Morgane; Coquerel, Gérard |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 103 |
| a | 25.444 ± 0.002 Å |
| b | 8.0222 ± 0.0007 Å |
| c | 13.4912 ± 0.0012 Å |
| α | 90° |
| β | 106.518 ± 0.001° |
| γ | 90° |
| Cell volume | 2640.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| 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. |
7206923.cif |
| 180400 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69. |
7206923.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206923.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206923.cif |
| 32438 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206923, 7206924 via cif-deposit CGI script. |
7206923.cif |
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