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Information card for entry 4516520
Preview
| Coordinates | 4516520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H7 Br F4 N O1.5 |
|---|---|
| Calculated formula | C13 H7 Br F4 N O1.5 |
| SMILES | Brc1c(c(c(c(c1F)F)/C=C/c1ccn(cc1)=O)F)F.O |
| Title of publication | Finding the Perfect Match: Halogen vs Hydrogen Bonding |
| Authors of publication | Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4756 |
| a | 25.4609 ± 0.001 Å |
| b | 7.0954 ± 0.0003 Å |
| c | 15.6162 ± 0.0008 Å |
| α | 90° |
| β | 117.609 ± 0.003° |
| γ | 90° |
| Cell volume | 2499.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516520.cif |
| 231357 | 2019-11-22 | cif/ Adding structures of 4516520 via cif-deposit CGI script. |
4516520.cif |
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Users of the data should acknowledge the original authors of the
structural data.