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Information card for entry 2227593
Preview
| Coordinates | 2227593.cif |
|---|---|
| Structure factors | 2227593.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1',2,2'-Tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium bis(trifluoromethanesulfonate) |
|---|---|
| Formula | C20 H24 F6 N4 O6 S2 |
| Calculated formula | C20 H24 F6 N4 O6 S2 |
| SMILES | c1(n(cc[n+]1Cc1ccc(C[n+]2c(C)n(C)cc2)cc1)C)C.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | 1,1',2,2'-Tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium bis(trifluoromethanesulfonate) |
| Authors of publication | Subramaniam, Puvaneswary; Alias, Yatimah; Chandrasekaram, Kumuthini |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2455 |
| a | 7.3054 ± 0.0001 Å |
| b | 8.0645 ± 0.0002 Å |
| c | 11.3548 ± 0.0002 Å |
| α | 89.946 ± 0.001° |
| β | 76.653 ± 0.001° |
| γ | 75.213 ± 0.001° |
| Cell volume | 628.14 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181196 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227593.cif 2227593.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227593.cif 2227593.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227593.cif 2227593.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227593.cif 2227593.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227593.cif 2227593.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227593.cif 2227593.hkl |
| 4630 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227593 via cif-deposit CGI script. |
2227593.cif |
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Users of the data should acknowledge the original authors of the
structural data.