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Information card for entry 4121372
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| Coordinates | 4121372.cif |
|---|---|
| Structure factors | 4121372.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N2 O7 |
|---|---|
| Calculated formula | C22 H22 N2 O7 |
| SMILES | O=C(N)c1cccnc1.O[C@H](c1ccccc1)C(=O)O.O[C@H](c1ccccc1)C(=O)O |
| 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 | 6.502 ± 0.0012 Å |
| b | 7.522 ± 0.0008 Å |
| c | 20.6532 ± 0.0017 Å |
| α | 97.77 ± 0.005° |
| β | 91.964 ± 0.004° |
| γ | 90.557 ± 0.005° |
| Cell volume | 1000.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181930 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4121372.cif 4121372.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121372.cif 4121372.hkl |
| 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. |
4121372.cif 4121372.hkl |
| 107579 | 2014-03-20 | cif/ hkl/ Adding structures of 4121372 via cif-deposit CGI script. |
4121372.cif 4121372.hkl |
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Users of the data should acknowledge the original authors of the
structural data.