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Information card for entry 2019633
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| Coordinates | 2019633.cif |
|---|---|
| Structure factors | 2019633.hkl |
| Original IUCr paper | HTML |
| Common name | Flunarizinediium bis(4-toluenesulfonate) dihydrate |
|---|---|
| Chemical name | 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>E</i>)-3-phenylprop-2-en-1-\ yl]piperazine-1,4-diium bis(4-methylbenzenesulfonate) dihydrate |
| Formula | C40 H46 F2 N2 O8 S2 |
| Calculated formula | C40 H46 F2 N2 O8 S2 |
| Title of publication | Three-dimensional hydrogen-bonded framework structures in flunarizinium nicotinate and flunarizinediium bis(4-toluenesulfonate) dihydrate |
| Authors of publication | Kavitha, Channappa N.; Yathirajan, Hemmige S.; Kaur, Manpreet; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 10.0546 ± 0.0005 Å |
| b | 14.8338 ± 0.0006 Å |
| c | 26.9437 ± 0.0012 Å |
| α | 90° |
| β | 106.497 ± 0.003° |
| γ | 90° |
| Cell volume | 3853.2 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1952 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019633.cif 2019633.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019633.cif 2019633.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019633.cif 2019633.hkl |
| 120971 | 2014-07-31 | cif/ hkl/ Adding structures of 2019632, 2019633 via cif-deposit CGI script. |
2019633.cif 2019633.hkl |
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Users of the data should acknowledge the original authors of the
structural data.