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Information card for entry 4121279
Preview
| Coordinates | 4121279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H32 O4 S4 |
|---|---|
| Calculated formula | C16 H32 O4 S4 |
| Title of publication | Robust Affinity Standards for Cu(I) Biochemistry |
| Authors of publication | Pritha Bagchi; M. Thomas Morgan; John Bacsa; Christoph J. Fahrni |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18549 - 18559 |
| a | 9.5948 ± 0.0009 Å |
| b | 9.6412 ± 0.0009 Å |
| c | 12.1268 ± 0.0012 Å |
| α | 100.741 ± 0.002° |
| β | 107.201 ± 0.001° |
| γ | 97.413 ± 0.002° |
| Cell volume | 1032.38 ± 0.17 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.102 |
| Residual factor for significantly intense reflections | 0.0944 |
| Weighted residual factors for significantly intense reflections | 0.2297 |
| Weighted residual factors for all reflections included in the refinement | 0.2354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121279.cif |
| 179014 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12. |
4121279.cif |
| 107469 | 2014-03-19 | cif/ Adding structures of 4121279 via cif-deposit CGI script. |
4121279.cif |
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Users of the data should acknowledge the original authors of the
structural data.