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Information card for entry 2020421
Preview
| Coordinates | 2020421.cif |
|---|---|
| Structure factors | 2020421.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(1,2-Phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate) |
|---|---|
| Formula | C16 H16 F6 N4 O6 S2 |
| Calculated formula | C16 H16 F6 N4 O6 S2 |
| SMILES | c1n(cc[n+]1c1ccccc1n1cc[n+](c1)C)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | The search for formal electrostatic effects on molecular conformation and crystal packing: crystal structure of 2,2''-disubstituted (H <i>versus</i> PPh~2~) 1,1'-(1,2-phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate) |
| Authors of publication | Duhayon, Carine; Canac, Yves; Dubrulle, Laurent; Maaliki, Carine; Chauvin, Remi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 198 - 202 |
| a | 11.37505 ± 0.00013 Å |
| b | 16.09785 ± 0.00017 Å |
| c | 11.60677 ± 0.00014 Å |
| α | 90° |
| β | 96.0475 ± 0.0011° |
| γ | 90° |
| Cell volume | 2113.53 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.0365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020421.cif 2020421.hkl |
| 181469 | 2016-04-04 | cif/ Updating files of 2020421 Original log message: Adding full bibliography for 2020421.cif. |
2020421.cif 2020421.hkl |
| 176800 | 2016-02-21 | cif/ hkl/ Adding structures of 2020421 via cif-deposit CGI script. |
2020421.cif 2020421.hkl |
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