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Information card for entry 2237312
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| Coordinates | 2237312.cif |
|---|---|
| Structure factors | 2237312.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Flunarizinium succinate |
|---|---|
| Chemical name | 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1- yl]piperazin-1-ium 3-carboxypropanoate |
| Formula | C30 H32 F2 N2 O4 |
| Calculated formula | C30 H32 F2 N2 O4 |
| SMILES | Fc1ccc(C(N2CC[NH+](CC2)C/C=C/c2ccccc2)c2ccc(F)cc2)cc1.O=C([O-])CCC(=O)O |
| Title of publication | 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium 3-carboxypropanoate |
| Authors of publication | Kavitha, Channappa N.; Yathirajan, Hemmige S.; Narayana, Badiadka; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o260 - o261 |
| a | 10.7824 ± 0.0002 Å |
| b | 10.627 ± 0.0002 Å |
| c | 11.2364 ± 0.0002 Å |
| α | 90° |
| β | 91.678 ± 0.001° |
| γ | 90° |
| Cell volume | 1286.97 ± 0.04 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237312.cif 2237312.hkl |
| 181295 | 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 2/23/73. |
2237312.cif 2237312.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237312.cif 2237312.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237312.cif 2237312.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237312.cif 2237312.hkl |
| 75319 | 2013-03-09 | cif/ Adding structures of 2237312 via cif-deposit CGI script. |
2237312.cif |
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Users of the data should acknowledge the original authors of the
structural data.