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Information card for entry 7215859
Preview
| Coordinates | 7215859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N O4 |
|---|---|
| Calculated formula | C12 H12 N O4 |
| Title of publication | Hydrogen-bonding patterns in a series of multi-component molecular solids formed by 2,3,5,6-tetramethylpyrazine with selected carboxylic acids |
| Authors of publication | Wang, Lei; Xue, Ruiyu; Li, Yuanxin; Zhao, Yiran; Liu, Faqian; Huang, Keke |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 7074 |
| a | 7.4101 ± 0.0006 Å |
| b | 10.2133 ± 0.0009 Å |
| c | 15.0232 ± 0.0016 Å |
| α | 90° |
| β | 95.937 ± 0.009° |
| γ | 90° |
| Cell volume | 1130.88 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215859.cif |
| 180489 | 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 7/21/58. |
7215859.cif |
| 121584 | 2014-08-08 | cif/ Updating files of 7215853, 7215854, 7215855, 7215856, 7215857, 7215858, 7215859, 7215860 Original log message: Adding full bibliography for 7215853--7215860.cif. |
7215859.cif |
| 113346 | 2014-05-11 | cif/ Adding structures of 7215853, 7215854, 7215855, 7215856, 7215857, 7215858, 7215859, 7215860 via cif-deposit CGI script. |
7215859.cif |
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Users of the data should acknowledge the original authors of the
structural data.