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Information card for entry 7207596
Preview
| Coordinates | 7207596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | SF363 [4-pyridyl-CONH-N=CH-2-pyridyl] adipic acid |
|---|---|
| Formula | C30 H34 N8 O8 |
| Calculated formula | C30 H34 N8 O8 |
| SMILES | c1cc(ccn1)C(=O)N/N=C/c1ccccn1.C(=O)(CCCCC(=O)O)O.O.c1cc(ccn1)C(=O)N/N=C/c1ccccn1.O |
| Title of publication | The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients |
| Authors of publication | Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2435 |
| a | 6.6047 ± 0.0008 Å |
| b | 8.0678 ± 0.0009 Å |
| c | 15.3573 ± 0.0018 Å |
| α | 98.182 ± 0.006° |
| β | 101.688 ± 0.008° |
| γ | 104.436 ± 0.009° |
| Cell volume | 759.84 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1523 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
7207596.cif |
| 180406 | 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 7/20/75. |
7207596.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207596.cif |
| 52045 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207594, 7207595, 7207596, 7207597, 7207598, 7207599, 7207600, 7207601, 7207602, 7207603, 7207604, 7207605 via cif-deposit CGI script. |
7207596.cif |
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Users of the data should acknowledge the original authors of the
structural data.