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Information card for entry 7200824
Preview
| Coordinates | 7200824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 N4 O2 S2 |
|---|---|
| Calculated formula | C30 H32 N4 O2 S2 |
| SMILES | C(=S)(Nc1ccccc1)OCC.n1ccc(cc1)/C=C/c1ccncc1.C(=S)(Nc1ccccc1)OCC |
| Title of publication | Co-crystallization experiments of thiocarbamides with bipyridine-type molecules |
| Authors of publication | Ellis, Carol A.; Miller, Michael A.; Spencer, James; Zukerman-Schpector, Julio; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 1352 |
| a | 8.0156 ± 0.0017 Å |
| b | 9.341 ± 0.0017 Å |
| c | 9.916 ± 0.003 Å |
| α | 98.324 ± 0.007° |
| β | 110.766 ± 0.005° |
| γ | 91.31 ± 0.002° |
| Cell volume | 684.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180339 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/08. |
7200824.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200824.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200824.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200824.cif |
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Users of the data should acknowledge the original authors of the
structural data.