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Information card for entry 4508298
Preview
| Coordinates | 4508298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | PC-4-45-3 1-iodo-4-(4-bromotetrafluorophenyl)-tetrafluorobenzene, 4-(1-pyrrolidinyl)-pyridine |
|---|---|
| Formula | C21 H12 Br F8 I N2 |
| Calculated formula | C21 H12 Br F8 I N2 |
| 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 | 13.3208 ± 0.0008 Å |
| b | 23.806 ± 0.0014 Å |
| c | 7.8323 ± 0.0004 Å |
| α | 90° |
| β | 123.017 ± 0.003° |
| γ | 90° |
| Cell volume | 2082.6 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4508298.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. |
4508298.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. |
4508298.cif |
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Users of the data should acknowledge the original authors of the
structural data.