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Information card for entry 4508295
Preview
| Coordinates | 4508295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | J1 1-bromo-4-iodotetrafluorobenzene, 4,4'-bipyridyl-1-oxide |
|---|---|
| Formula | C16 H8 Br F4 I N2 O |
| Calculated formula | C16 H8 Br F4 I N2 O |
| Title of publication | Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder |
| Authors of publication | Aaker Christer B.; Chopade, Prashant D.; Desper, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 4145 |
| a | 4.0681 ± 0.0003 Å |
| b | 13.2198 ± 0.0009 Å |
| c | 16.416 ± 0.0011 Å |
| α | 107.014 ± 0.004° |
| β | 91.675 ± 0.003° |
| γ | 98.09 ± 0.004° |
| Cell volume | 833.49 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508295.cif |
| 179618 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82. |
4508295.cif |
| 88994 | 2013-10-09 | cif/ Adding structures of 4508292, 4508293, 4508294, 4508295, 4508296, 4508297, 4508298, 4508299, 4508300, 4508301, 4508302 via cif-deposit CGI script. |
4508295.cif |
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Users of the data should acknowledge the original authors of the
structural data.