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Information card for entry 4501868
Preview
| Coordinates | 4501868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H46 N6 S2 |
|---|---|
| Calculated formula | C22 H46 N6 S2 |
| SMILES | C(NC(=S)NCCCCC)CCN1CCN(CC1)CCCNC(=S)NCCCCC |
| Title of publication | A Robust Thiourea Synthon for Crystal Engineering |
| Authors of publication | Paisner, Kathryn; Zakharov, Lev N.; Doxsee, Kenneth M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3757 |
| a | 7.5087 ± 0.0009 Å |
| b | 9.4482 ± 0.0012 Å |
| c | 9.4581 ± 0.0012 Å |
| α | 85.891 ± 0.002° |
| β | 76.883 ± 0.002° |
| γ | 82.603 ± 0.002° |
| Cell volume | 647.42 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501868.cif |
| 179549 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18. |
4501868.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501868.cif |
| 36146 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501867, 4501868, 4501869, 4501870, 4501871, 4501872, 4501873, 4501874 via cif-deposit CGI script. |
4501868.cif |
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Users of the data should acknowledge the original authors of the
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