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Information card for entry 4121331
Preview
| Coordinates | 4121331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 O3 |
|---|---|
| Calculated formula | C8 H8 O3 |
| SMILES | OC(=O)[C@H](O)c1ccccc1 |
| Title of publication | Cocrystals of Nicotinamide and (R)-Mandelic Acid in Many Ratios with Anomalous Formation Properties |
| Authors of publication | Si-Wei Zhang; Michelle T. Harasimowicz; Melgardt M. de Villiers; Lian Yu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18981 - 18989 |
| a | 8.377 ± 0.004 Å |
| b | 5.859 ± 0.002 Å |
| c | 15.047 ± 0.005 Å |
| α | 90° |
| β | 103.08 ± 0.02° |
| γ | 90° |
| Cell volume | 719.4 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121331.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4121331.cif |
| 179015 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121331.cif |
| 107535 | 2014-03-20 | cif/ Adding structures of 4121331 via cif-deposit CGI script. |
4121331.cif |
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Users of the data should acknowledge the original authors of the
structural data.