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Information card for entry 2241324
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| Coordinates | 2241324.cif |
|---|---|
| Structure factors | 2241324.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis(iodomethyl)benzene |
|---|---|
| Formula | C8 H8 I2 |
| Calculated formula | C8 H8 I2 |
| SMILES | c1(ccccc1CI)CI |
| Title of publication | Crystal structures of two bis(iodomethyl)benzene derivatives: similarities and differences in the crystal packing |
| Authors of publication | McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1505 - 1509 |
| a | 14.5485 ± 0.0005 Å |
| b | 8.0461 ± 0.0003 Å |
| c | 8.0582 ± 0.0003 Å |
| α | 90° |
| β | 101.637 ± 0.002° |
| γ | 90° |
| Cell volume | 923.89 ± 0.06 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0204 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0438 |
| Weighted residual factors for all reflections included in the refinement | 0.0444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241324.cif 2241324.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241324.cif 2241324.hkl |
| 170403 | 2015-11-19 | cif/ hkl/ Adding structures of 2241324, 2241325 via cif-deposit CGI script. |
2241324.cif 2241324.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.