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Information card for entry 4516516
Preview
| Coordinates | 4516516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H6 F5 N |
|---|---|
| Calculated formula | C13 H6 F5 N |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1/C=C/c1ccncc1 |
| 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 | 5.766 ± 0.0012 Å |
| b | 9.081 ± 0.0018 Å |
| c | 10.927 ± 0.002 Å |
| α | 70.74 ± 0.03° |
| β | 85.15 ± 0.03° |
| γ | 81.57 ± 0.03° |
| Cell volume | 533.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231353 (current) | 2019-11-22 | cif/ Adding structures of 4516516 via cif-deposit CGI script. |
4516516.cif |
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Users of the data should acknowledge the original authors of the
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