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Information card for entry 7203243
Preview
| Coordinates | 7203243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2:1 pyrazine/tridecanoic acid |
|---|---|
| Formula | C30 H56 N2 O4 |
| Calculated formula | C30 H56 N2 O4 |
| SMILES | C(=O)(CCCCCCCCCCCC)O.c1nccnc1.C(=O)(CCCCCCCCCCCC)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 | 5.4407 ± 0.0009 Å |
| b | 6.8439 ± 0.0011 Å |
| c | 21.498 ± 0.004 Å |
| α | 84.694 ± 0.003° |
| β | 92.957 ± 0.003° |
| γ | 75.574 ± 0.003° |
| Cell volume | 769.6 ± 0.2 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 | 0.176 |
| Residual factor for significantly intense reflections | 0.0809 |
| Weighted residual factors for significantly intense reflections | 0.1857 |
| Weighted residual factors for all reflections included in the refinement | 0.2334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203243.cif |
| 180363 | 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. |
7203243.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203243.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203243.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203243.cif |
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Users of the data should acknowledge the original authors of the
structural data.