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Information card for entry 1515753
Preview
| Coordinates | 1515753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H39 N O2 |
|---|---|
| Calculated formula | C21 H39 N O2 |
| SMILES | O=c1ccn(cc1)CCCCCCCCCCCCCCCC.O |
| Title of publication | Ionic liquid crystals derived from 4-hydroxypyridine |
| Authors of publication | Lu, Jung-Tang; Lee, Ching-Kuan; Lin, Ivan J. B. |
| Journal of publication | Soft Matter |
| Year of publication | 2011 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 3491 |
| a | 20.7504 ± 0.0008 Å |
| b | 7.9455 ± 0.0003 Å |
| c | 13.4383 ± 0.0004 Å |
| α | 90° |
| β | 100.245 ± 0.002° |
| γ | 90° |
| Cell volume | 2180.28 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1555 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.767 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515753.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515753.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 {}' |
1515753.cif |
| 112003 | 2014-04-28 | cif/ Adding structures of 1515751, 1515752, 1515753 via cif-deposit CGI script. |
1515753.cif |
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Users of the data should acknowledge the original authors of the
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