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Information card for entry 4511074
Preview
| Coordinates | 4511074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 F3 I N2 |
|---|---|
| Calculated formula | C13 H12 F3 I N2 |
| SMILES | c1(c(c(c(cc1)F)F)F)I.c1cc(ccn1)N(C)C |
| Title of publication | Halogen-Bonded Cocrystals of 4-(N,N-Dimethylamino)pyridine with Fluorinated Iodobenzenes |
| Authors of publication | Präsang, Carsten; Whitwood, Adrian C.; Bruce, Duncan W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 5319 |
| a | 7.3822 ± 0.0015 Å |
| b | 9.3693 ± 0.0019 Å |
| c | 10.509 ± 0.002 Å |
| α | 72.331 ± 0.004° |
| β | 82.223 ± 0.004° |
| γ | 78.773 ± 0.004° |
| Cell volume | 677.1 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
4511074.cif |
| 179657 | 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 4/51/10. |
4511074.cif |
| 114684 | 2014-05-29 | cif/ Adding structures of 4511070, 4511071, 4511072, 4511073, 4511074, 4511075, 4511076, 4511077 via cif-deposit CGI script. |
4511074.cif |
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Users of the data should acknowledge the original authors of the
structural data.