Structural Variations in the Dithiadiazolyl Radicals <i>p</i>-ROC<sub>6</sub>F<sub>4</sub>CNSSN (R = Me, Et, <sup><i>n</i></sup>Pr, <sup><i>n</i></sup>Bu): A Case Study of Reversible and Irreversible Phase Transitions in <i>p</i>-EtOC<sub>6</sub>F<sub>4</sub>CNSSN
Bibliographic record
Abstract
The 4′-alkoxy-tetrafluorophenyl dithiadiazolyls, ROC 6 F 4 CNSSN [R = Me ( 1 ), Et ( 2 ), n Pr ( 3 ), n Bu( 4 )] all adopt cis-oid dimers in the solid state. The methoxy derivative 1 adopts a π-stacked AA’AA’ motif, whereas propoxy ( 3 ) and butoxy ( 4 ) derivatives exhibit an AA’BB’ stacking. The ethoxy derivative ( 2 ) is polymorphic. The α-phase ( 2α ) adopts an AA’BB’ motif comparable with 3 and 4, whereas 2β and 2γ are reminiscent of 1 but combine a mixture of both monomers and dimers in the solid state. The structure of 2β exhibits Z ’ = 6 with two dimers and two monomers in the asymmetric unit but undergoes a thermally induced phase transition upon cooling below −25 °C to form 2γ ( Z ’ = 14) with six dimers and two monomers in the asymmetric unit. The transition is associated with both rotation and translation of the dithiadiazolyl ring. Detailed differential scanning calorimetry and variable temperature powder X-ray diffraction studies coupled with SQUID magnetometry have been used to show that 2α converts irreversibly to 2β upon heating and that 2β and 2γ interconvert through a reversible phase transition with a small thermal hysteresis in its magnetic response.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".