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Information card for entry 2018231
Preview
| Coordinates | 2018231.cif |
|---|---|
| Structure factors | 2018231.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-bis[(pyridin-2-ylmethyl)sulfanyl]ethane |
|---|---|
| Formula | C14 H16 N2 S2 |
| Calculated formula | C14 H16 N2 S2 |
| SMILES | C(SCc1ccccn1)CSCc1ccccn1 |
| 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 | 4.691 ± 0.0002 Å |
| b | 10.1688 ± 0.0006 Å |
| c | 14.5806 ± 0.0008 Å |
| α | 90° |
| β | 98.679 ± 0.002° |
| γ | 90° |
| Cell volume | 687.56 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0234 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.0589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
2018231.cif 2018231.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. |
2018231.cif 2018231.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018231.cif 2018231.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. | 2018231.cif 2018231.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018231.cif 2018231.hkl |
| 27837 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018231, 2018232, 2018233 via cif-deposit CGI script. |
2018231.cif |
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