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Information card for entry 7207729
Preview
| Coordinates | 7207729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H4 I2 N2 |
|---|---|
| Calculated formula | C6 H4 I2 N2 |
| SMILES | C(#CI)I.n1ccncc1 |
| Title of publication | Diiodoacetylene: compact, strong ditopic halogen bond donor |
| Authors of publication | Perkins, Catherine; Libri, Stefano; Adams, Harry; Brammer, Lee |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 3033 |
| a | 4.2383 ± 0.0006 Å |
| b | 7.3655 ± 0.001 Å |
| c | 7.8486 ± 0.001 Å |
| α | 113.047 ± 0.004° |
| β | 99.614 ± 0.004° |
| γ | 93.365 ± 0.004° |
| Cell volume | 220.2 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207729.cif |
| 180408 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77. |
7207729.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207729.cif |
| 55907 | 2012-05-08 | cif/ Adding structures of 7207728, 7207729, 7207730, 7207731 via cif-deposit CGI script. |
7207729.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.