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Information card for entry 2018233
Preview
| Coordinates | 2018233.cif |
|---|---|
| Structure factors | 2018233.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[({2-[(pyridin-1-ium-2-ylmethyl)sulfanyl]ethyl}sulfanyl)methyl]pyridin-1-ium dichloride |
|---|---|
| Formula | C14 H18 Cl2 N2 S2 |
| Calculated formula | C14 H18 Cl2 N2 S2 |
| SMILES | C(CSCc1cccc[nH+]1)SCc1cccc[nH+]1.[Cl-].[Cl-] |
| Title of publication | 1,2-Bis[(pyridin-2-ylmethyl)sulfanyl]ethane and its dimorphic hydrochloride salt |
| Authors of publication | Lennartson, Anders; McKenzie, Christine J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o354 - o358 |
| a | 13.6599 ± 0.0009 Å |
| b | 8.5928 ± 0.0006 Å |
| c | 14.8979 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1748.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 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 2/01/82. |
2018233.cif 2018233.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. |
2018233.cif 2018233.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018233.cif 2018233.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. | 2018233.cif 2018233.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018233.cif 2018233.hkl |
| 27837 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018231, 2018232, 2018233 via cif-deposit CGI script. |
2018233.cif |
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Users of the data should acknowledge the original authors of the
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