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Information card for entry 4512772
Preview
| Coordinates | 4512772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H14 F3 N O2 |
|---|---|
| Calculated formula | C23 H14 F3 N O2 |
| SMILES | O(c1c(OC)cc(c(c1)C#Cc1c(F)c(F)c(F)cc1)C#Cc1ccccn1)C |
| Title of publication | The Power of Nonconventional Phenyl C–H···N Hydrogen Bonds: Supportive Crystal-Packing Force and Dominant Supramolecular Engineering Force |
| Authors of publication | Bosch, Eric; Bowling, Nathan P.; Darko, Jeffery |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1634 |
| a | 9.9218 ± 0.0009 Å |
| b | 22.347 ± 0.002 Å |
| c | 8.706 ± 0.0008 Å |
| α | 90° |
| β | 108.145 ± 0.001° |
| γ | 90° |
| Cell volume | 1834.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.181 |
| Weighted residual factors for all reflections included in the refinement | 0.1965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
4512772.cif |
| 179675 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512772.cif |
| 134726 | 2015-04-04 | cif/ Updating files of 4512766, 4512767, 4512768, 4512769, 4512770, 4512771, 4512772, 4512773 Original log message: Adding full bibliography for 4512766--4512773.cif. |
4512772.cif |
| 132432 | 2015-02-26 | cif/ Adding structures of 4512772 via cif-deposit CGI script. |
4512772.cif |
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Users of the data should acknowledge the original authors of the
structural data.