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Information card for entry 1506535
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1506535.cif |
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Original paper (by DOI) | HTML |
Common name | 4mepyur-ICCCCI |
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Chemical name | 1-6 co-crystal |
Formula | C18 H14 I2 N4 O2 |
Calculated formula | C18 H14 I2 N4 O2 |
SMILES | IC#CC#CI.O=C(NCc1ccncc1)NCc1ccncc1.OC |
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 | 4.517 ± 0.005 Å |
b | 26.92 ± 0.03 Å |
c | 8.586 ± 0.01 Å |
α | 90° |
β | 93.546 ± 0.018° |
γ | 90° |
Cell volume | 1042 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.1819 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.1894 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
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/1506535.html
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