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Information card for entry 2237660
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| Coordinates | 2237660.cif |
|---|---|
| Structure factors | 2237660.hkl |
| Original IUCr paper | HTML |
| Common name | Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate |
|---|---|
| Chemical name | 1-Benzhydryl-4-cinnamylpiperazine-1,4-diium bis(<i>p</i>-toluenesulfonate) dihydrate |
| Formula | C40 H48 N2 O8 S2 |
| Calculated formula | C40 H48 N2 O8 S2 |
| Title of publication | Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate |
| Authors of publication | Kavitha, C. N.; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Dayananda, A. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o485 - o486 |
| a | 10.0845 ± 0.0002 Å |
| b | 14.6026 ± 0.0003 Å |
| c | 25.8591 ± 0.0006 Å |
| α | 90° |
| β | 93.414 ± 0.002° |
| γ | 90° |
| Cell volume | 3801.25 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237660.cif 2237660.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. |
2237660.cif 2237660.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237660.cif 2237660.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237660.cif 2237660.hkl |
| 85406 | 2013-05-07 | cif/ Adding structures of 2237660 via cif-deposit CGI script. |
2237660.cif |
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Users of the data should acknowledge the original authors of the
structural data.