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Information card for entry 4029636
Preview
| Coordinates | 4029636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H10 F4 I N |
|---|---|
| Calculated formula | C25 H10 F4 I N |
| SMILES | Ic1c(C#Cc2c(C#Cc3ccc4c(cccc4)n3)cccc2)c(F)c(F)c(F)c1F |
| Title of publication | Intramolecular halogen bonding supported by an aryldiyne linker. |
| Authors of publication | Widner, Danielle L.; Knauf, Qianwei R.; Merucci, Mark T.; Fritz, Thomas R.; Sauer, Jon S.; Speetzen, Erin D.; Bosch, Eric; Bowling, Nathan P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6269 - 6278 |
| a | 8.1996 ± 0.0003 Å |
| b | 11.0966 ± 0.0005 Å |
| c | 21.8061 ± 0.0009 Å |
| α | 76.617 ± 0.001° |
| β | 80.379 ± 0.001° |
| γ | 88.778 ± 0.001° |
| Cell volume | 1902.75 ± 0.14 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections included in the refinement | 0.0455 |
| 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 |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029636.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029636.cif |
| 119176 | 2014-07-05 | cif/ Updating files of 4029631, 4029632, 4029633, 4029634, 4029635, 4029636 Original log message: Adding full bibliography for 4029631--4029636.cif. |
4029636.cif |
| 118016 | 2014-06-25 | cif/ Adding structures of 4029631, 4029632, 4029633, 4029634, 4029635, 4029636 via cif-deposit CGI script. |
4029636.cif |
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Users of the data should acknowledge the original authors of the
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