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Information card for entry 2239578
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| Coordinates | 2239578.cif |
|---|---|
| Structure factors | 2239578.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride monohydrate |
|---|---|
| Chemical name | 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate |
| Formula | C26 H29 Cl2 F2 N2 O0.5 |
| Calculated formula | C26 H29 Cl2 F2 N2 O0.5 |
| SMILES | O.C1C[NH+](CC[NH+]1C/C=C\c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].[Cl-] |
| Title of publication | 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate |
| Authors of publication | Shivaprakash, S.; Chandrasekara Reddy, G.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o694 - o695 |
| a | 18.2973 ± 0.0006 Å |
| b | 7.02041 ± 0.00014 Å |
| c | 20.1554 ± 0.0006 Å |
| α | 90° |
| β | 104.601 ± 0.003° |
| γ | 90° |
| Cell volume | 2505.44 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239578.cif 2239578.hkl |
| 196234 | 2017-05-05 | cif/2 Fixing Z values and formulae |
2239578.cif 2239578.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239578.cif 2239578.hkl |
| 181314 | 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 2/23/95. |
2239578.cif 2239578.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. |
2239578.cif 2239578.hkl |
| 114118 | 2014-05-22 | cif/ hkl/ Adding structures of 2239578 via cif-deposit CGI script. |
2239578.cif 2239578.hkl |
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Users of the data should acknowledge the original authors of the
structural data.