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Information card for entry 2019632
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| Coordinates | 2019632.cif |
|---|---|
| Structure factors | 2019632.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Flunarizinium nicotinate |
|---|---|
| Chemical name | 4-Bis[(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-3-carboxylate |
| Formula | C32 H31 F2 N3 O2 |
| Calculated formula | C32 H31 F2 N3 O2 |
| SMILES | N1(CC[NH+](CC1)C/C=C/c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.n1cc(ccc1)C(=O)[O-] |
| 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 | 10.8536 ± 0.0004 Å |
| b | 10.8103 ± 0.0004 Å |
| c | 11.3901 ± 0.0004 Å |
| α | 90° |
| β | 92.717 ± 0.002° |
| γ | 90° |
| Cell volume | 1334.91 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019632.cif 2019632.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019632.cif 2019632.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. |
2019632.cif 2019632.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. |
2019632.cif 2019632.hkl |
| 120971 | 2014-07-31 | cif/ hkl/ Adding structures of 2019632, 2019633 via cif-deposit CGI script. |
2019632.cif 2019632.hkl |
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Users of the data should acknowledge the original authors of the
structural data.