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Information card for entry 2239469
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| Coordinates | 2239469.cif |
|---|---|
| Structure factors | 2239469.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate |
|---|---|
| Formula | C24 H24 B F4 N |
| Calculated formula | C24 H24 B F4 N |
| SMILES | C1=[N+]([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@H](C)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | (3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate |
| Authors of publication | Ben Ali, Karim; Retailleau, Pascal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o255 |
| a | 9.367 ± 0.004 Å |
| b | 9.367 ± 0.004 Å |
| c | 49.137 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4311 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.1415 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.2149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239469.cif 2239469.hkl |
| 181313 | 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 2/23/94. |
2239469.cif 2239469.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. |
2239469.cif 2239469.hkl |
| 110752 | 2014-04-19 | cif/ hkl/ Adding structures of 2239469 via cif-deposit CGI script. |
2239469.cif 2239469.hkl |
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