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Information card for entry 7200296
Preview
| Coordinates | 7200296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nicotinamide:sebacic acid 2:1 |
|---|---|
| Chemical name | nicotinamide:sebacic acid 2:1 |
| Formula | C22 H30 N4 O6 |
| Calculated formula | C22 H30 N4 O6 |
| SMILES | c1ncccc1C(=O)N.C(=O)(CCCCCCCCC(=O)O)O.c1ccc(cn1)C(=O)N |
| Title of publication | Control and interconversion of cocrystal stoichiometry in grinding: stepwise mechanism for the formation of a hydrogen-bonded cocrystal |
| Authors of publication | Karki, Shyam; Friščić, Tomislav; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 470 |
| a | 5.0365 ± 0.0002 Å |
| b | 5.447 ± 0.0002 Å |
| c | 20.5004 ± 0.0009 Å |
| α | 89.354 ± 0.002° |
| β | 84.241 ± 0.002° |
| γ | 89.872 ± 0.002° |
| Cell volume | 559.53 ± 0.04 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180333 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/02. |
7200296.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200296.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200296.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200296.cif |
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