Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7018110
Preview
| Coordinates | 7018110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Br I |
|---|---|
| Calculated formula | C12 H8 Br I |
| SMILES | Ic1ccc2c3c(ccc(Br)c13)CC2 |
| Title of publication | Onset of three-centre, four-electron bonding in peri-substituted acenaphthenes: A structural and computational investigation. |
| Authors of publication | Aschenbach, Lara K.; Knight, Fergus R.; Randall, Rebecca A. M.; Cordes, David B.; Baggott, Alex; 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 | 3141 - 3153 |
| a | 7.912 ± 0.003 Å |
| b | 11.715 ± 0.005 Å |
| c | 11.771 ± 0.005 Å |
| α | 90° |
| β | 107.423 ± 0.009° |
| γ | 90° |
| Cell volume | 1041 ± 0.7 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.3718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.735 |
| 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. |
7018110.cif |
| 179885 | 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 7/01/81. |
7018110.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018110.cif |
| 37613 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018097, 7018098, 7018099, 7018100, 7018101, 7018102, 7018103, 7018104, 7018105, 7018106, 7018107, 7018108, 7018109, 7018110, 7018111 via cif-deposit CGI script. |
7018110.cif |
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.