A conformational polymorph of Ph<sub>3</sub>PAu[SC(OEt)=NPh] featuring an intramolecular Au···π interaction
Bibliographic record
Abstract
Abstract A conformational polymorph, form β, for Ph 3 PAu[SC(OEt)=NPh] has been characterised. Like the original structure (form α), the molecule features a linear P–Au–S geometry. The difference between molecular structures rests with the relative disposition of the thiolate ligand which places the N-bound aryl ring in close proximity to the gold centre (form β) rather than the oxygen atom (form α). Density functional theory calculations show the molecule with the Au···π interaction is more stable by 5.2 kcal/mol than the one with the Au···O contact. The molecular packing of both forms are stabilised by C–H···O and C–H···π interactions which make approximately the same contribution to the overall Hirshfeld surfaces. However, key indicators, e.g. crystal packing efficiency and density, and the computational results suggest form β is the thermodynamically favoured form.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| 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 teacher head, 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".