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Information card for entry 7103923
Preview
| Coordinates | 7103923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pyrazine / butanoic acid |
|---|---|
| Formula | C12 H20 N2 O4 |
| Calculated formula | C12 H20 N2 O4 |
| SMILES | OC(=O)CCC.n1ccncc1.C(=O)(CCC)O |
| Title of publication | In situ co-crystallisation as a tool for low-temperature crystal engineering |
| Authors of publication | Andrew Bond |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2003 |
| a | 9.8544 ± 0.0007 Å |
| b | 5.7127 ± 0.0004 Å |
| c | 13.5338 ± 0.0013 Å |
| α | 90° |
| β | 109.736 ± 0.003° |
| γ | 90° |
| Cell volume | 717.13 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7103923.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7103923.cif |
| 180142 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/39. |
7103923.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7103923.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7103923.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7103923.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
7103923.cif |
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