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Information card for entry 2312579
Preview
Coordinates | 2312579.cif |
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Structure factors | 2312579.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(Dimethylamino)pyridine–1,2-dibromo-4,5-difluoro-3,6-diiodobenzene (2/1) |
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Formula | C20 H20 Br2 F2 I2 N4 |
Calculated formula | C20 H20 Br2 F2 I2 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 | 9.6158 ± 0.0004 Å |
b | 9.7518 ± 0.0004 Å |
c | 14.8423 ± 0.0007 Å |
α | 74.473 ± 0.004° |
β | 85.82 ± 0.004° |
γ | 61.476 ± 0.004° |
Cell volume | 1175.73 ± 0.1 Å3 |
Cell temperature | 99.9 ± 0.4 K |
Ambient diffraction temperature | 99.9 ± 0.4 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.051 |
Residual factor for significantly intense reflections | 0.0494 |
Weighted residual factors for significantly intense reflections | 0.1395 |
Weighted residual factors for all reflections included in the refinement | 0.1417 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0304 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
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. |
2312579.cif 2312579.hkl |
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Users of the data should acknowledge the original authors of the
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