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Information card for entry 4505855
Preview
| Coordinates | 4505855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-mercapto-1-methyl-imidazole.tetrafluoro-1,4-diiodobenzene (1/1) |
|---|---|
| Formula | C10 H6 F4 I2 N2 S |
| Calculated formula | C10 H6 F4 I2 N2 S |
| SMILES | Ic1c(F)c(F)c(I)c(F)c1F.S=c1[nH]ccn1C |
| 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 | 26.915 ± 0.003 Å |
| b | 7.9216 ± 0.0006 Å |
| c | 14.263 ± 0.0004 Å |
| α | 90° |
| β | 105.618 ± 0.001° |
| γ | 90° |
| Cell volume | 2928.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505855.cif |
| 179594 | 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. |
4505855.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. |
4505855.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505855.cif |
| 54206 | 2012-04-24 | cif/ Adding structures of 4505855, 4505856, 4505857 via cif-deposit CGI script. |
4505855.cif |
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Users of the data should acknowledge the original authors of the
structural data.