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Information card for entry 7201524
Preview
| Coordinates | 7201524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-butyl-3-methylimidazolium methylsulfate (18-crown-6) |
|---|---|
| Formula | C30 H60 N4 O14 S2 |
| Calculated formula | C30 H60 N4 O14 S2 |
| SMILES | S(=O)(=O)([O-])OC.c1n(cc[n+]1CCCC)C.O1CCOCCOCCOCCOCCOCC1.S(=O)(=O)([O-])OC.c1n(cc[n+]1CCCC)C |
| Title of publication | Crown-ether enclosure generated by ionic liquid components—synthesis, crystal structure and Raman spectra of compounds of imidazolium based salts and 18-crown-6 |
| Authors of publication | Gjikaj, Mimoza; Brockner, Wolfgang; Namyslo, Jan; Adam, Arnold |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 103 |
| a | 9.1227 ± 0.0011 Å |
| b | 16.1877 ± 0.0014 Å |
| c | 13.9387 ± 0.0016 Å |
| α | 90° |
| β | 98.028 ± 0.01° |
| γ | 90° |
| Cell volume | 2038.2 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180346 (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 7/20/15. |
7201524.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201524.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201524.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201524.cif |
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Users of the data should acknowledge the original authors of the
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