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Information card for entry 1506537
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Coordinates | 1506537.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-4 Co-Crystal |
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Formula | C20 H14 I2 N4 O2 |
Calculated formula | C20 H14 I2 N4 O2 |
SMILES | IC#CC#CC#CI.O=C(NCc1ccncc1)C(=O)NCc1ccncc1 |
Title of publication | Designed cocrystals based on the pyridine-iodoalkyne halogen bond. |
Authors of publication | Goroff, Nancy S.; Curtis, Sean M.; Webb, Jeffrey A.; Fowler, Frank W.; Lauher, Joseph W. |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 10 |
Pages of publication | 1891 - 1893 |
a | 4.9734 ± 0.0015 Å |
b | 9.899 ± 0.003 Å |
c | 11.033 ± 0.003 Å |
α | 96.605 ± 0.005° |
β | 95.183 ± 0.005° |
γ | 99.824 ± 0.006° |
Cell volume | 528.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1049 |
Residual factor for significantly intense reflections | 0.0669 |
Weighted residual factors for significantly intense reflections | 0.1626 |
Weighted residual factors for all reflections included in the refinement | 0.1828 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1506537.html
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