Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241325
Preview
| Coordinates | 2241325.cif |
|---|---|
| Structure factors | 2241325.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis(iodomethyl)benzene |
|---|---|
| Formula | C8 H8 I2 |
| Calculated formula | C8 H8 I2 |
| SMILES | c1(cc(ccc1)CI)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 | 13.5323 ± 0.0003 Å |
| b | 4.5464 ± 0.0001 Å |
| c | 15.6269 ± 0.0004 Å |
| α | 90° |
| β | 95.203 ± 0.001° |
| γ | 90° |
| Cell volume | 957.46 ± 0.04 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections included in the refinement | 0.0477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241325.cif 2241325.hkl |
| 170403 | 2015-11-19 | cif/ hkl/ Adding structures of 2241324, 2241325 via cif-deposit CGI script. |
2241325.cif 2241325.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.