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Information card for entry 7215857
Preview
| Coordinates | 7215857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N2 O7 |
|---|---|
| Calculated formula | C12 H13 N2 O7 |
| 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 | 7.8574 ± 0.0013 Å |
| b | 8.3711 ± 0.0011 Å |
| c | 11.1437 ± 0.0013 Å |
| α | 88.282 ± 0.002° |
| β | 72.163 ± 0.001° |
| γ | 84.647 ± 0.002° |
| Cell volume | 694.7 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1773 |
| Weighted residual factors for all reflections included in the refinement | 0.1872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
7215857.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. |
7215857.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. |
7215857.cif |
| 113346 | 2014-05-11 | cif/ Adding structures of 7215853, 7215854, 7215855, 7215856, 7215857, 7215858, 7215859, 7215860 via cif-deposit CGI script. |
7215857.cif |
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Users of the data should acknowledge the original authors of the
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