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Information card for entry 7018225
Preview
| Coordinates | 7018225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 Br I2 Se |
|---|---|
| Calculated formula | C18 H13 Br I2 Se |
| SMILES | [I](I)[Se](c1ccc2c3c(ccc(Br)c13)CC2)c1ccccc1 |
| Title of publication | Exploring hypervalency and three-centre, four-electron bonding interactions: Reactions of acenaphthene chalcogen donors and dihalogen acceptors. |
| Authors of publication | Knight, Fergus R.; Athukorala Arachchige, Kasun S.; Randall, Rebecca A. M.; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 11 |
| Pages of publication | 3154 - 3165 |
| a | 14.174 ± 0.007 Å |
| b | 14.165 ± 0.007 Å |
| c | 9.265 ± 0.005 Å |
| α | 90° |
| β | 106.194 ± 0.01° |
| γ | 90° |
| Cell volume | 1786.4 ± 1.6 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 5 |
| 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018225.cif |
| 179886 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/82. |
7018225.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018225.cif |
| 37691 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018225, 7018226, 7018227, 7018228, 7018229, 7018230, 7018231, 7018232, 7018233, 7018234, 7018235, 7018236 via cif-deposit CGI script. |
7018225.cif |
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Users of the data should acknowledge the original authors of the
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