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Information card for entry 4513562
Preview
| Coordinates | 4513562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 N2 O5 |
|---|---|
| Calculated formula | C16 H16 N2 O5 |
| SMILES | c1(c(c(c(c[nH+]1)CO)CO)O)C.C(=O)(c1ccc(cc1)C#N)[O-] |
| Title of publication | Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts |
| Authors of publication | Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3474 |
| a | 6.672 ± 0.0005 Å |
| b | 9.7266 ± 0.0005 Å |
| c | 12.2504 ± 0.0006 Å |
| α | 75.448 ± 0.004° |
| β | 77.839 ± 0.005° |
| γ | 76.928 ± 0.005° |
| Cell volume | 739.51 ± 0.08 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153924 (current) | 2015-09-04 | cif/ Adding structures of 4513562 via cif-deposit CGI script. |
4513562.cif |
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Users of the data should acknowledge the original authors of the
structural data.