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Information card for entry 7116253
Preview
| Coordinates | 7116253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | JB-1-34 2,3,5,6-Me4-pyrazine-1,4-dioxide, I-(CF2)4-I |
|---|---|
| Formula | C12 H12 F8 I2 N2 O2 |
| Calculated formula | C12 H12 F8 I2 N2 O2 |
| SMILES | IC(C(F)(C(C(I)(F)F)(F)F)F)(F)F.c1(C)n(=O)c(c(C)n(c1C)=O)C |
| Title of publication | Stabilizing volatile liquid chemicals using co-crystallization. |
| Authors of publication | Aakeröy, Christer B; Wijethunga, Tharanga K.; Benton, Joshua; Desper, John |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 12 |
| Pages of publication | 2425 - 2428 |
| a | 9.3817 ± 0.001 Å |
| b | 12.862 ± 0.0014 Å |
| c | 8.1127 ± 0.0009 Å |
| α | 90° |
| β | 110.521 ± 0.003° |
| γ | 90° |
| Cell volume | 916.82 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116253.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116253.cif |
| 130917 | 2015-02-04 | cif/ Updating files of 7116251, 7116252, 7116253, 7116254, 7116255, 7116256 Original log message: Adding full bibliography for 7116251--7116256.cif. |
7116253.cif |
| 129317 | 2015-01-03 | cif/ Adding structures of 7116251, 7116252, 7116253, 7116254, 7116255, 7116256 via cif-deposit CGI script. |
7116253.cif |
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Users of the data should acknowledge the original authors of the
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