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Information card for entry 4125705
Preview
| Coordinates | 4125705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H8 Br N O4 |
|---|---|
| Calculated formula | C13 H8 Br N O4 |
| SMILES | c1cc(ccc1N(=O)=O)C(=O)Oc1ccc(cc1)Br |
| Title of publication | Crystal Engineering of Hand-Twisted Helical Crystals. |
| Authors of publication | Saha, Subhankar; Desiraju, Gautam R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 5 |
| Pages of publication | 1975 - 1983 |
| a | 3.845 ± 0.002 Å |
| b | 11.65 ± 0.007 Å |
| c | 27.482 ± 0.016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1231 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125705.cif |
| 193092 | 2017-03-04 | cif/ Adding structures of 4125697, 4125698, 4125699, 4125700, 4125701, 4125702, 4125703, 4125704, 4125705, 4125706, 4125707, 4125708, 4125709, 4125710, 4125711 via cif-deposit CGI script. |
4125705.cif |
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Users of the data should acknowledge the original authors of the
structural data.