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Information card for entry 2236570
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| Coordinates | 2236570.cif |
|---|---|
| Structure factors | 2236570.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Fluorobenzoyl)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-ium trifluoroacetate |
|---|---|
| Formula | C21 H20 F4 N2 O5 |
| Calculated formula | C21 H20 F4 N2 O5 |
| SMILES | Fc1c(C(=O)N2CC[NH+](CC(=O)c3ccc(O)cc3)CC2)cccc1.FC(F)(F)C(=O)[O-] |
| Title of publication | 4-(2-Fluorobenzoyl)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-ium trifluoroacetate |
| Authors of publication | Bian, Fuyong; Jin, Yi; Chi, Shaoming; Shi, Guojun; Xu, Sichuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3243 |
| a | 10.055 ± 0.003 Å |
| b | 9.601 ± 0.002 Å |
| c | 21.946 ± 0.005 Å |
| α | 90° |
| β | 91.96 ± 0.004° |
| γ | 90° |
| Cell volume | 2117.4 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1508 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1798 |
| Weighted residual factors for all reflections included in the refinement | 0.2402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236570.cif 2236570.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. |
2236570.cif 2236570.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236570.cif 2236570.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. | 2236570.cif 2236570.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236570.cif 2236570.hkl |
| 70148 | 2012-12-21 | cif/ Adding structures of 2236570 via cif-deposit CGI script. |
2236570.cif |
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Users of the data should acknowledge the original authors of the
structural data.