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Information card for entry 2236580
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| Coordinates | 2236580.cif |
|---|---|
| Structure factors | 2236580.hkl |
| Original IUCr paper | HTML |
| Common name | N-(2‒bromobenzyl)cinchoninium bromide |
|---|---|
| Chemical name | 1-(2-Bromobenzyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]- 1-azabicyclo[2.2.2]octan-1-ium bromide |
| Formula | C26 H28 Br2 N2 O |
| Calculated formula | C26 H28 Br2 N2 O |
| SMILES | C(c1c(cccc1)Br)[N+]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1ccnc2c1cccc2)O)C=C.[Br-] |
| Title of publication | <i>N</i>-(2-Bromobenzyl)cinchoninium bromide |
| Authors of publication | Skórska-Stania, Agnieszka; Jezierska-Zieba, Magdalena; Kakol, Barbara; Fedoryński, Michał; Oleksyn, Barbara J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2803 - o2804 |
| a | 7.2313 ± 0.0001 Å |
| b | 16.2545 ± 0.0001 Å |
| c | 20.2466 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2379.81 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236580.cif 2236580.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. |
2236580.cif 2236580.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236580.cif 2236580.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. | 2236580.cif 2236580.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236580.cif 2236580.hkl |
| 70160 | 2012-12-21 | cif/ Adding structures of 2236580 via cif-deposit CGI script. |
2236580.cif |
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Users of the data should acknowledge the original authors of the
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