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Information card for entry 7214948
Preview
| Coordinates | 7214948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Form 2 of 1:1 nicotinamide and pimelic acid |
|---|---|
| Chemical name | Form 2 of 1:1 nicotinamide and pimelic acid |
| Formula | C13 H18 N2 O5 |
| Calculated formula | C13 H18 N2 O5 |
| SMILES | O=C(c1cccnc1)N.OC(=O)CCCCCC(=O)O |
| Title of publication | Polymorphism and phase transformations of a cocrystal of nicotinamide and pimelic acid |
| Authors of publication | Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8193 |
| a | 9.29 ± 0.007 Å |
| b | 31.04 ± 0.02 Å |
| c | 4.981 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1436.3 ± 1.8 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2012 |
| Weighted residual factors for all reflections included in the refinement | 0.2164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180480 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49. |
7214948.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7214948.cif |
| 111001 | 2014-04-20 | cif/ Adding structures of 7214947, 7214948 via cif-deposit CGI script. |
7214948.cif |
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Users of the data should acknowledge the original authors of the
structural data.