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Information card for entry 7215513
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| Coordinates | 7215513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-(2,3,4,5,6-pentafluorobenzyl)-3-benzylimidazolium bromide |
|---|---|
| Chemical name | 1-(2,3,4,5,6-pentafluorobenzyl)-3-benzylimidazolium bromide |
| Formula | C17 H12 Br F5 N2 |
| Calculated formula | C17 H12 Br F5 N2 |
| SMILES | [Br-].Fc1c(C[n+]2cn(cc2)Cc2ccccc2)c(F)c(F)c(F)c1F |
| Title of publication | Bottom-up design and construction of a non-centrosymmetric network through π‒π stacking interactions |
| Authors of publication | Serrano-Becerra, J. M.; Hernández-Ortega, S.; Morales-Morales, D.; Valdés-Martínez, J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 226 - 228 |
| a | 6.4341 ± 0.0012 Å |
| b | 7.3046 ± 0.0014 Å |
| c | 8.8257 ± 0.0017 Å |
| α | 85.98 ± 0.004° |
| β | 88.527 ± 0.004° |
| γ | 83.187 ± 0.004° |
| Cell volume | 410.79 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200489 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218394 (current) | 2019-09-17 | cif/7/21/55/ Marked entry 7215513 as a duplicate of entry 7200489. |
7215513.cif |
| 218393 | 2019-09-17 | cif/7/21/55/ Updated bibliographic information in entry 7215513. |
7215513.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215513.cif |
| 112506 | 2014-05-02 | cif/ Adding structures of 7215513 via cif-deposit CGI script. |
7215513.cif |
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Users of the data should acknowledge the original authors of the
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