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Information card for entry 7203242
Preview
| Coordinates | 7203242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:2 pyrazine/dodecanoic acid |
|---|---|
| Formula | C28 H52 N2 O4 |
| Calculated formula | C28 H52 N2 O4 |
| SMILES | C(=O)(CCCCCCCCCCC)O.n1ccncc1.C(=O)(CCCCCCCCCCC)O |
| Title of publication | Inversion of the melting point alternation in n-alkyl carboxylic acids by co-crystallization with pyrazine |
| Authors of publication | Bond, Andrew D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 333 |
| a | 5.4447 ± 0.0002 Å |
| b | 6.9028 ± 0.0003 Å |
| c | 20.307 ± 0.008 Å |
| α | 89.796 ± 0.001° |
| β | 88.441 ± 0.001° |
| γ | 75.432 ± 0.001° |
| Cell volume | 738.4 ± 0.3 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180363 (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 7/20/32. |
7203242.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203242.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203242.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203242.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.