Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies
Bibliographic record
Abstract
This work forms part of the ongoing drive toward identifying and developing suitable light sensitive substances for photocrystallographic studies. In order to investigate the solid-state dilution of the photoactive dihydroxybenzophenone, X-ray crystal structures of three dihydroxybenzophenone·4,13-diaza-18-crown-6 co-crystals are reported and analyzed. The dihydroxybenzophenone molecules within the co-crystal are compared to those observed in homomolecular dihydroxybenzophenone crystals in terms of their intermolecular contacts, bond geometry and conformation. Molecular volumes and void spaces were calculated using Voronoi–Dirichlet polyhedra and Hirshfeld surface-based space partitioning, demonstrating new ways to represent potential reaction cavities around a photoactive molecule and calculate their packing efficiency. In each case the conditions of solid-state dilution were met. The molecular conformations of the homomolecular environments are retained to varying degrees in the analogous co-crystals. Results show that the co-crystals studied are potentially suitable for photocrystallography. In particular, 2,4-dihydroxybenzophenone molecules in 4,13-diaza-18-crown-6·2(2,4-dihydroxybenzophenone) co-crystals exhibit high structural similarity to their homomolecular analogues suggesting its photochemical properties could be common to both environments.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.000 | 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".