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Information card for entry 7227514
Preview
| Coordinates | 7227514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Picolinic acid : Isonicotinamide |
|---|---|
| Formula | C12 H11 N3 O3 |
| Calculated formula | C12 H11 N3 O3 |
| SMILES | C(=O)(c1ccccn1)O.C(=O)(c1ccncc1)N |
| Title of publication | Manifestation of cocrystals and eutectics among structurally related molecules: towards understanding the factors that control their formation |
| Authors of publication | Ganduri, Ramesh; Cherukuvada, Suryanarayan; Sarkar, Sounak; Guru Row, Tayur N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1123 |
| a | 6.9822 ± 0.0004 Å |
| b | 7.1747 ± 0.0005 Å |
| c | 12.7208 ± 0.0009 Å |
| α | 76.298 ± 0.006° |
| β | 83.08 ± 0.005° |
| γ | 69.036 ± 0.006° |
| Cell volume | 577.68 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227514.cif |
| 193766 | 2017-03-05 | cif/ Updating files of 7227513, 7227514 Original log message: Adding full bibliography for 7227513--7227514.cif. |
7227514.cif |
| 190894 | 2017-01-25 | cif/ Adding structures of 7227513, 7227514 via cif-deposit CGI script. |
7227514.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.