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Information card for entry 4117315
Preview
| Coordinates | 4117315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H38 Li2 O4 S2 |
|---|---|
| Calculated formula | C24 H38 Li2 O4 S2 |
| Title of publication | Aggregation of Donor Base Stabilized 2-Thienyllithium in a Single Crystal and in Solution: Distances from X-ray Diffraction and the Nuclear Overhauser Effect |
| Authors of publication | Markus Granitzka; Ann-Christin Pöppler; Eike K. Schwarze; Daniel Stern; Thomas Schulz; Michael John; Regine Herbst-Irmer; Sushil K. Pandey; Dietmar Stalke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 1344 - 1351 |
| a | 9.303 ± 0.002 Å |
| b | 9.531 ± 0.003 Å |
| c | 14.945 ± 0.002 Å |
| α | 97.29 ± 0.02° |
| β | 97.15 ± 0.02° |
| γ | 98.03 ± 0.02° |
| Cell volume | 1287.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117315.cif |
| 178944 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73. |
4117315.cif |
| 74385 | 2013-02-26 | cif/ Adding structures of 4117315 via cif-deposit CGI script. |
4117315.cif |
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Users of the data should acknowledge the original authors of the
structural data.