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Information card for entry 4505588
Preview
| Coordinates | 4505588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H26 S2 |
|---|---|
| Calculated formula | C16 H26 S2 |
| Title of publication | Counterion and Steric Effects in Self-Assembled HgX2–Thioether Coordination Polymers |
| Authors of publication | Carnes, Matthew E.; Lindquist, Nathan R.; Zakharov, Lev N.; Johnson, Darren W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1579 |
| a | 6.112 ± 0.0014 Å |
| b | 11.909 ± 0.003 Å |
| c | 12.163 ± 0.003 Å |
| α | 76.858 ± 0.004° |
| β | 80.429 ± 0.004° |
| γ | 77.767 ± 0.004° |
| Cell volume | 836 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4505588.cif |
| 179590 | 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 4/50/55. |
4505588.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505588.cif |
| 51820 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505588 via cif-deposit CGI script. |
4505588.cif |
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Users of the data should acknowledge the original authors of the
structural data.