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Information card for entry 4513181
Preview
| Coordinates | 4513181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis diiodomethane bis tetrakis-(4-iodophenyl)ethylene |
|---|---|
| Formula | C27 H18 I6 |
| Calculated formula | C27 H18 I6 |
| SMILES | Ic1ccc(cc1)C(=C(c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1.ICI |
| Title of publication | Halogen Bonding in Host–Guest Compounds: Structures and Kinetics of Enclathration and Desolvation |
| Authors of publication | Amombo Noa, Francoise M.; Bourne, Susan A.; Nassimbeni, Luigi R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3271 |
| a | 21.227 ± 0.004 Å |
| b | 9.881 ± 0.002 Å |
| c | 29.653 ± 0.006 Å |
| α | 90° |
| β | 103.04 ± 0.03° |
| γ | 90° |
| Cell volume | 6059 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1512 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1631 |
| Weighted residual factors for all reflections included in the refinement | 0.2724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513181.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4513181.cif |
| 140065 | 2015-07-05 | cif/ Updating files of 4513177, 4513178, 4513179, 4513180, 4513181, 4513182, 4513183, 4513184, 4513185 Original log message: Adding full bibliography for 4513177--4513185.cif. |
4513181.cif |
| 139010 | 2015-06-10 | cif/ Adding structures of 4513181 via cif-deposit CGI script. |
4513181.cif |
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Users of the data should acknowledge the original authors of the
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