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Information card for entry 2312578
Preview
Coordinates | 2312578.cif |
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Structure factors | 2312578.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(Dimethylamino)pyridine–1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene (2/1) |
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Formula | C20 H20 Br F4 I N4 |
Calculated formula | C20 H20 Br F4 I N4 |
Title of publication | Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors. |
Authors of publication | Bosch, Eric; Bowling, Nathan P. |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 9 |
a | 7.3898 ± 0.0001 Å |
b | 16.212 ± 0.0002 Å |
c | 9.4236 ± 0.0001 Å |
α | 90° |
β | 106.304 ± 0.002° |
γ | 90° |
Cell volume | 1083.58 ± 0.03 Å3 |
Cell temperature | 100.01 ± 0.15 K |
Ambient diffraction temperature | 100.01 ± 0.15 K |
Number of distinct elements | 6 |
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 | 0.0348 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.0797 |
Weighted residual factors for all reflections included in the refinement | 0.08 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9978 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
294106 (current) | 2024-08-14 | cif/ hkl/ Adding structures of 2312576, 2312577, 2312578, 2312579 via cif-deposit CGI script. |
2312578.cif 2312578.hkl |
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