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Information card for entry 4516518
Preview
| Coordinates | 4516518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H6 Cl F4 N |
|---|---|
| Calculated formula | C13 H6 Cl F4 N |
| SMILES | Clc1c(F)c(F)c(c(F)c1F)/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 | 9.199 ± 0.0018 Å |
| b | 10.765 ± 0.002 Å |
| c | 11.907 ± 0.002 Å |
| α | 90° |
| β | 108.31 ± 0.03° |
| γ | 90° |
| Cell volume | 1119.4 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4516518.cif |
| 231355 | 2019-11-22 | cif/ Adding structures of 4516518 via cif-deposit CGI script. |
4516518.cif |
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Users of the data should acknowledge the original authors of the
structural data.