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Information card for entry 1506534
Preview
| Coordinates | 1506534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 3mepy-ur-ICCCCI |
|---|---|
| Chemical name | 1-5 Co-crystal |
| Formula | C18 H14 I2 N4 O2 |
| Calculated formula | C18 H14 I2 N4 O2 |
| SMILES | IC#CC#CI.c1ncccc1CNC(=O)NCc1cccnc1.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 | 4.5341 ± 0.0005 Å |
| b | 33.343 ± 0.004 Å |
| c | 14.4556 ± 0.0017 Å |
| α | 90° |
| β | 93.812 ± 0.002° |
| γ | 90° |
| Cell volume | 2180.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.1251 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.2128 |
| Weighted residual factors for all reflections included in the refinement | 0.1944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506534.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506534.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506534.cif |
| 50386 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506532, 1506533, 1506534, 1506535, 1506536, 1506537 via cif-deposit CGI script. |
1506534.cif |
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Users of the data should acknowledge the original authors of the
structural data.