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Information card for entry 4001609
Preview
| Coordinates | 4001609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H45 Cl N2 O |
|---|---|
| Calculated formula | C22 H43 Cl N2 O |
| SMILES | CCCCCCCCCCCCCCCCCCn1cc[n+](c1)C.O.[Cl-] |
| Title of publication | Structural Studies of Crystalline 1-Alkyl-3-Methylimidazolium Chloride Salts |
| Authors of publication | Downard, A.; Earle, M. J.; Hardacre, C.; McMath, S. E. J.; Nieuwenhuyzen, M.; Teat, S. J. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2004 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 43 |
| a | 7.2902 ± 0.0015 Å |
| b | 8.3757 ± 0.0017 Å |
| c | 61.789 ± 0.013 Å |
| α | 88.085 ± 0.003° |
| β | 89.908 ± 0.003° |
| γ | 71.268 ± 0.003° |
| Cell volume | 3570.9 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.6867 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001609.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4001609.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001609.cif |
| 51444 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4001609 via cif-deposit CGI script. |
4001609.cif |
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