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Information card for entry 2238155
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| Coordinates | 2238155.cif |
|---|---|
| Structure factors | 2238155.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>S</i>*,5<i>R</i>*)-2,5-Dimethyl-1,4-bis(pyridin-2-ylmethyl)piperazine |
|---|---|
| Formula | C18 H24 N4 |
| Calculated formula | C18 H24 N4 |
| SMILES | C[C@@H]1CN(Cc2ccccn2)[C@H](CN1Cc1ccccn1)C |
| Title of publication | (2<i>S</i>*,5<i>R</i>*)-2,5-Dimethyl-1,4-bis(pyridin-2-ylmethyl)piperazine |
| Authors of publication | Goh, Christopher; Morris, Lilliana S.; Girouard, Michael P.; Chidanguro, Tamuka; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1101 |
| a | 9.4097 ± 0.0005 Å |
| b | 9.2191 ± 0.0005 Å |
| c | 18.7473 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1626.31 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238155.cif 2238155.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. |
2238155.cif 2238155.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238155.cif 2238155.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238155.cif 2238155.hkl |
| 87400 | 2013-08-27 | cif/ Adding structures of 2238155 via cif-deposit CGI script. |
2238155.cif |
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Users of the data should acknowledge the original authors of the
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