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Information card for entry 7212165
Preview
Coordinates | 7212165.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H17 F6 N3 O4 S2 |
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Calculated formula | C20 H17 F6 N3 O4 S2 |
SMILES | [n+]1(ccc(cc1)C#N)C.C(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)(F)(F)F.c1(cccc2ccccc12)C |
Title of publication | Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids. |
Authors of publication | Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J. |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 8 |
Pages of publication | 1842 - 1853 |
a | 10.807 ± 0.0011 Å |
b | 15.6746 ± 0.0016 Å |
c | 13.6445 ± 0.0014 Å |
α | 90° |
β | 90.318 ± 0.002° |
γ | 90° |
Cell volume | 2311.3 ± 0.4 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 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 | 0.0906 |
Residual factor for significantly intense reflections | 0.0725 |
Weighted residual factors for significantly intense reflections | 0.2165 |
Weighted residual factors for all reflections included in the refinement | 0.2368 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7212165.cif |
180452 | 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 7/21/21. |
7212165.cif |
92672 | 2014-01-12 | cif/ Adding structures of 7212165, 7212166 via cif-deposit CGI script. |
7212165.cif |
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Users of the data should acknowledge the original authors of the
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