Engineering Hydrogen-Bonded Molecular Crystals Built from 1,3,5-Substituted Derivatives of Benzene: 6,6′,6′′-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
In 6,6′,6′′-(1,3,5-phenylene)tris-1,3,5-triazine-2,4-diamine, three trigonally directed diaminotriazinyl groups are attached to the 1,3,5-positions of a phenyl core. This introduces a significant capacity for intermolecular hydrogen bonding, because each diaminotriazinyl group can normally interact with two others to form a total of four hydrogen bonds. Derivatives 3 and 4, which have alkyl groups at the 2,4,6-positions, are designed to favor a conformation in which the diaminotriazinyl groups are held perpendicular to the phenyl core. This conformation is expected to direct the hydrogen bonding of each diaminotriazinyl group out of the plane of the phenyl core, leading to generation of a three-dimensional (3D) network in which each molecule is linked to six neighbors by a total of 12 hydrogen bonds. In fact, the observed networks all show a lower degree of connectivity, possibly because the cores of compounds 3 and 4 are too compact to accommodate six fully hydrogen-bonded neighbors. Nevertheless, compounds 3 and 4 have the following attractive features: (1) They have a well-defined molecular geometry that places multiple sites of hydrogen bonding in a predictable orientation, leading to the construction of 3D networks in which neighboring molecules are positioned logically by directional forces; and (2) their topologies make efficient packing difficult and favor open networks with significant volume available for the inclusion of guests. For these reasons, compounds with diaminotriazinyl groups attached to suitably substituted aryl cores are promising subunits for engineering crystals and other ordered molecular materials with novel structures and properties.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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 it