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Information card for entry 1519675
Preview
| Coordinates | 1519675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-Iodo-N-methyl-propiolamide |
|---|---|
| Formula | C4 H4 I N O |
| Calculated formula | C4 H4 I N O |
| SMILES | IC#CC(=O)NC |
| Title of publication | The iodine‒oxygen halogen bond: solid-state structures of 3-iodopropiolamides |
| Authors of publication | Kratzer, Philipp; Ramming, Bastian; Römisch, Steven; Maas, Gerhard |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 4486 |
| a | 16.1674 ± 0.001 Å |
| b | 4.1334 ± 0.0003 Å |
| c | 9.0094 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 602.07 ± 0.07 Å3 |
| Cell temperature | 180.1 ± 0.2 K |
| Ambient diffraction temperature | 180.1 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0528 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519675.cif |
| 143412 | 2015-07-10 | cif/ Updating files of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 Original log message: Adding full bibliography for 1519670--1519675.cif. |
1519675.cif |
| 136642 | 2015-05-16 | cif/ Adding structures of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 via cif-deposit CGI script. |
1519675.cif |
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Users of the data should acknowledge the original authors of the
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