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Information card for entry 4516519
Preview
| Coordinates | 4516519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H6 Cl F4 N O |
|---|---|
| Calculated formula | C13 H6 Cl F4 N O |
| SMILES | Clc1c(c(c(c(c1F)F)/C=C/c1ccn(=O)cc1)F)F |
| 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 | 10.0782 ± 0.0003 Å |
| b | 12.6478 ± 0.0004 Å |
| c | 9.6673 ± 0.0003 Å |
| α | 90° |
| β | 108.784 ± 0.001° |
| γ | 90° |
| Cell volume | 1166.63 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4516519.cif |
| 231356 | 2019-11-22 | cif/ Adding structures of 4516519 via cif-deposit CGI script. |
4516519.cif |
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Users of the data should acknowledge the original authors of the
structural data.