Engineering Hydrogen-Bonded Hexagonal Networks Built from Flexible 1,3,5-Trisubstituted Derivatives of Benzene
Bibliographic record
Abstract
2,4-Diamino-1,3,5-triazinyl (DAT) groups are known to form N-H···N hydrogen bonds according to reliable patterns of self-association. In compounds 3a-c, three DAT groups are attached to trigonally substituted phenyl cores via identical flexible arms. Crystallization of compounds 3a-c produces robust networks in which each molecule is linked to its immediate neighbors by a total of 10-12 hydrogen bonds. In compound 3a, the DAT groups are designed to lie close to the plane of the phenyl core, thereby giving hydrogen-bonded sheets built from hexameric rosettes. In contrast, the more highly substituted phenyl cores of analogues 3b and 3c favor conformations in which the DAT groups are no longer coplanar, leading predictably to the formation of three-dimensional networks. In general, the nominally trigonal topologies of compounds 3a-c favor structures in which hexagonal networks are prominent, so they behave like trimesic acid despite their greater complexity and flexibility. The structures of all crystals incorporate open networks with significant fractions of volume accessible to guests (32-60%). Despite their flexibility, compounds 3a-c appear to be unable to assume conformations that pack efficiently and simultaneously allow the DAT groups to engage in normal hydrogen bonding.
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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".