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Information card for entry 2238361
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| Coordinates | 2238361.cif |
|---|---|
| Structure factors | 2238361.hkl |
| Original IUCr paper | HTML |
| Common name | Flunarizinium hydrogen maleate |
|---|---|
| Chemical name | 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium hydrogen maleate |
| Formula | C30 H30 F2 N2 O4 |
| Calculated formula | C30 H30 F2 N2 O4 |
| SMILES | Fc1ccc(C(N2CC[NH+](CC2)C/C=C/c2ccccc2)c2ccc(F)cc2)cc1.OC(=O)/C=C\C(=O)[O-] |
| Title of publication | Flunarizinium hydrogen maleate |
| Authors of publication | Kavitha, Channappa N.; Jasinski, Jerry P.; Matar, Somer M.; Yathirajan, H. S.; Ramesha, A. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1344 |
| a | 22.1215 ± 0.0005 Å |
| b | 10.862 ± 0.0002 Å |
| c | 11.3215 ± 0.0002 Å |
| α | 90° |
| β | 98.879 ± 0.002° |
| γ | 90° |
| Cell volume | 2687.77 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238361.cif 2238361.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. |
2238361.cif 2238361.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238361.cif 2238361.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238361.cif 2238361.hkl |
| 88203 | 2013-09-04 | cif/ Adding structures of 2238361 via cif-deposit CGI script. |
2238361.cif |
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Users of the data should acknowledge the original authors of the
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