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Information card for entry 7058322
Preview
| Coordinates | 7058322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 B F4 N4 O4 S2 |
|---|---|
| Calculated formula | C28 H33 B F4 N4 O4 S2 |
| Title of publication | Positively and negatively charged NHN hydrogen bonds in one molecule: synergistic strengthening effect, superbasicity and acetonitrile capture |
| Authors of publication | Vlasenko, Marina P.; Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Khoroshilova, Olesya V. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 20 |
| Pages of publication | 7557 |
| a | 11.0948 ± 0.0001 Å |
| b | 12.455 ± 0.0001 Å |
| c | 22.3878 ± 0.0002 Å |
| α | 90° |
| β | 97.151 ± 0.001° |
| γ | 90° |
| Cell volume | 3069.61 ± 0.05 Å3 |
| Cell temperature | 100 ± 5 K |
| Ambient diffraction temperature | 100 ± 5 K |
| Number of distinct elements | 7 |
| 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058322.cif |
| 224863 | 2019-11-08 | cif/ Updating files of 7058322, 7058323 Original log message: Adding full bibliography for 7058322--7058323.cif. |
7058322.cif |
| 214740 | 2019-04-24 | cif/ Adding structures of 7058322, 7058323 via cif-deposit CGI script. |
7058322.cif |
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Users of the data should acknowledge the original authors of the
structural data.