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Information card for entry 2231326
Preview
| Coordinates | 2231326.cif |
|---|---|
| Structure factors | 2231326.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen- 9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate) |
|---|---|
| Formula | C31 H33 F3 N2 O9 S |
| Calculated formula | C31 H33 F3 N2 O9 S |
| Title of publication | 1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen-9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate) |
| Authors of publication | Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Ramesh, A. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2017 - o2018 |
| a | 6.4175 ± 0.0002 Å |
| b | 9.6185 ± 0.0004 Å |
| c | 25.5771 ± 0.001 Å |
| α | 96.377 ± 0.004° |
| β | 96.295 ± 0.003° |
| γ | 92.774 ± 0.003° |
| Cell volume | 1556.63 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.155 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13. |
2231326.cif 2231326.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231326.cif 2231326.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231326.cif 2231326.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231326.cif 2231326.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231326.cif 2231326.hkl |
| 27243 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231326 via cif-deposit CGI script. |
2231326.cif |
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Users of the data should acknowledge the original authors of the
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