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Information card for entry 7224166
Preview
| Coordinates | 7224166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 N4 O3 |
|---|---|
| Calculated formula | C16 H18 N4 O3 |
| SMILES | C(=NNC(=O)c1ccncc1)(C)C.C(=O)(O)c1cc(N)ccc1 |
| Title of publication | The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study |
| Authors of publication | Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 15868 |
| a | 8.7707 ± 0.0004 Å |
| b | 20.4025 ± 0.0009 Å |
| c | 9.1687 ± 0.0004 Å |
| α | 90° |
| β | 100.514 ± 0.001° |
| γ | 90° |
| Cell volume | 1613.14 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176291 (current) | 2016-02-09 | cif/ Adding structures of 7224164, 7224165, 7224166, 7224167 via cif-deposit CGI script. |
7224166.cif |
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Users of the data should acknowledge the original authors of the
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