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Information card for entry 1506839
Preview
| Coordinates | 1506839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H24 F9 N O S |
|---|---|
| Calculated formula | C22 H24 F9 N O S |
| SMILES | S(F)(F)(F)(F)(F)C(F)(F)C(F)(F)c1ccc(/N=C/c2ccc(OCCCCCCC)cc2)cc1 |
| Title of publication | SF5-Terminated Fluorinated Schiff Base Liquid Crystals |
| Authors of publication | Smith, Jeremy A.; DiStasio, Robert A.; Hannah, Nicole A.; Winter, Rolf W.; Weakley, Timothy J. R.; Gard, Gary L.; Rananavare, Shankar B. |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 52 |
| Pages of publication | 19940 |
| a | 18.849 ± 0.004 Å |
| b | 5.5418 ± 0.0007 Å |
| c | 22.618 ± 0.003 Å |
| α | 90° |
| β | 96.956 ± 0.013° |
| γ | 90° |
| Cell volume | 2345.2 ± 0.7 Å3 |
| Cell temperature | 221 K |
| Ambient diffraction temperature | 221 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections | 1.42 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.64 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506839.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506839.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 {}' |
1506839.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506839.cif |
| 51478 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506839 via cif-deposit CGI script. |
1506839.cif |
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Users of the data should acknowledge the original authors of the
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