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Information card for entry 7214414
Preview
| Coordinates | 7214414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | SF 300 (3-pyridyl)-COHN-(CH2)6-NHCO-(3-pyridyl), HOOC-(CH2)4-COOH |
|---|---|
| Formula | C24 H32 N4 O6 |
| Calculated formula | C24 H32 N4 O6 |
| SMILES | c1c(cccn1)C(=O)NCCCCCCNC(=O)c1cnccc1.C(=O)(CCCCC(=O)O)O |
| Title of publication | Altering physical properties of pharmaceutical co-crystals in a systematic manner |
| Authors of publication | Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5870 |
| a | 5.0282 ± 0.0006 Å |
| b | 6.7877 ± 0.0008 Å |
| c | 17.522 ± 0.002 Å |
| α | 98.124 ± 0.003° |
| β | 97.604 ± 0.003° |
| γ | 94.605 ± 0.003° |
| Cell volume | 583.82 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214414.cif |
| 180475 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44. |
7214414.cif |
| 119396 | 2014-07-07 | cif/ Updating files of 7214407, 7214408, 7214409, 7214410, 7214411, 7214412, 7214413, 7214414, 7214415, 7214416, 7214417 Original log message: Adding full bibliography for 7214407--7214417.cif. |
7214414.cif |
| 109532 | 2014-04-16 | cif/ Adding structures of 7214407, 7214408, 7214409, 7214410, 7214411, 7214412, 7214413, 7214414, 7214415, 7214416, 7214417 via cif-deposit CGI script. |
7214414.cif |
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Users of the data should acknowledge the original authors of the
structural data.