Crystal Engineering of Multiple Supramolecular Heterosynthons in Cocrystals of Boronic Acids: Structures, Photoreactivities, and Catalysis
Bibliographic record
Abstract
Cocrystallizations of four para -substituted arylboronic acids, namely, 4-carboxyphenylboronic acid ( 4-cpba ), 4-aminophenylboronic acid ( 4-apba ), 4-aminocarbonylphenylboronic acid ( 4-acpba ), and 4-nitrophenylboronic acid ( 4-npba ), with trans -1,2-bis(4-pyridyl)ethylene ( bpe ) afforded seven multicomponent crystals, i.e., [( 4-cpba ) 2 ( bpe ) 3 ], [( 4-apba ) 2 ( bpe ) 3 ], [( 4-acpba ) 2 ( bpe )], [( 4-apba )( bpe ) 2 ( H 2 O ) 2 ], [( 4-acpba )( bpe ) 2 ( H 2 O ) 2 ], [( 4-cpbhme )( bpe )], and [( 4-npbhme ) 2 ( bpe )], with the last two containing the hemimethyl ester (hme) of 4-cpba and 4-npba, respectively. SCXRD analyses reveal (B)O–H···N pyr hydrogen bonds among the boronic acid (or hme) and bpe molecules. With the presence of an additional hydrogen-bonding site in the para -position of the boronic acids, the formation of 1D strands is induced, which generally supports interstrand π-interactions to yield 2D layer structures. In most cases, adjacent bpe molecules in the crystal structures fulfill the topological criteria for a [2 + 2] photodimerization reaction and react to yield rctt -tetrakis(4-pyridyl)cyclobutane ( tpcb ). UV photoreaction experiments on single crystals for [( 4-cpba ) 2 ( bpe ) 3 ] resulted in a single-crystal-to-single-crystal (SCSC) transformation. The boronic acid 4-cpba was also used to direct the photoreaction catalytically.
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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".