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Information card for entry 4505856
Preview
| Coordinates | 4505856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-mercapto-1-methyl-imidazole.tetraiodoethylene (1/1) |
|---|---|
| Formula | C6 H6 I4 N2 S |
| Calculated formula | C6 H6 I4 N2 S |
| Title of publication | Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides |
| Authors of publication | Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2001 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | 501 |
| a | 20.1789 ± 0.0012 Å |
| b | 10.7824 ± 0.001 Å |
| c | 14.5072 ± 0.0002 Å |
| α | 90° |
| β | 118.767 ± 0.001° |
| γ | 90° |
| Cell volume | 2766.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179594 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505856.cif |
| 171658 | 2015-12-21 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with empty values from multiple entries in ranges 1, 4, 7. |
4505856.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505856.cif |
| 54206 | 2012-04-24 | cif/ Adding structures of 4505855, 4505856, 4505857 via cif-deposit CGI script. |
4505856.cif |
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Users of the data should acknowledge the original authors of the
structural data.