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Information card for entry 2239022
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| Coordinates | 2239022.cif |
|---|---|
| Structure factors | 2239022.hkl |
| Original IUCr paper | HTML |
| Common name | Flupentixol tartrate |
|---|---|
| Chemical name | 1-(2-Hydroxyethyl)-4-{3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate |
| Formula | C27 H31 F3 N2 O7 S |
| Calculated formula | C27 H31 F3 N2 O7 S |
| Title of publication | Flupentixol tartrate |
| Authors of publication | Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o206 - o207 |
| a | 9.9239 ± 0.0003 Å |
| b | 9.1968 ± 0.0003 Å |
| c | 30.0099 ± 0.0008 Å |
| α | 90° |
| β | 96.617 ± 0.003° |
| γ | 90° |
| Cell volume | 2720.7 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0937 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.196 |
| Weighted residual factors for all reflections included in the refinement | 0.2057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239022.cif 2239022.hkl |
| 181309 | 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 2/23/90. |
2239022.cif 2239022.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. |
2239022.cif 2239022.hkl |
| 104854 | 2014-03-11 | cif/ hkl/ Adding structures of 2239022 via cif-deposit CGI script. |
2239022.cif 2239022.hkl |
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Users of the data should acknowledge the original authors of the
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