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Information card for entry 7241199
Preview
| Coordinates | 7241199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 Br2 N2 O4 |
|---|---|
| Calculated formula | C18 H14 Br2 N2 O4 |
| SMILES | BrC1=C(O)C(=O)C(Br)=C([O-])C1=O.[nH+]1c(cccc1C)c1nc(ccc1)C |
| Title of publication | The influence of structure on the methyl group dynamics of the polymorphic complexes: 6,6'-dimethyl-2,2'-dipyridyl with halo derivatives of benzoquinone acids |
| Authors of publication | Rok, Magdalena; Moskwa, Marcin; Dopieralski, Przemyslaw; Medycki, Wojciech; Zamponi, Michaela; Bator, Grazyna |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 15.252 ± 0.004 Å |
| b | 11.926 ± 0.002 Å |
| c | 10.272 ± 0.004 Å |
| α | 90° |
| β | 108.83 ± 0.03° |
| γ | 90° |
| Cell volume | 1768.4 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241199.cif |
| 256291 | 2020-09-10 | cif/ Adding structures of 7241199, 7241200, 7241201 via cif-deposit CGI script. |
7241199.cif |
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Users of the data should acknowledge the original authors of the
structural data.