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Information card for entry 7208275
Preview
| Coordinates | 7208275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H8 F8 I4 |
|---|---|
| Calculated formula | C22 H8 F8 I4 |
| SMILES | c1(c(c(F)c(c(c1F)F)I)F)I.c1cccc2ccccc12.c1(c(c(c(c(c1F)F)I)F)F)I |
| Title of publication | Phosphorescent cocrystals constructed by 1,4-diiodotetrafluorobenzene and polyaromatic hydrocarbons based on C‒I⋯π halogen bonding and other assisting weak interactions |
| Authors of publication | Shen, Qian Jin; Pang, Xue; Zhao, Xiao Ran; Gao, Hai Yue; Sun, Hao-Ling; Jin, Wei Jun |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 5027 |
| a | 6.1364 ± 0.0011 Å |
| b | 9.5989 ± 0.0017 Å |
| c | 11.437 ± 0.002 Å |
| α | 70.149 ± 0.002° |
| β | 86.359 ± 0.003° |
| γ | 82.98 ± 0.003° |
| Cell volume | 628.72 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180413 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208275.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7208275.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208275.cif |
| 64238 | 2012-08-11 | cif/ Adding structures of 7208275, 7208276, 7208277 via cif-deposit CGI script. |
7208275.cif |
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Users of the data should acknowledge the original authors of the
structural data.