Structural diversity in the solid-state architectures of bis(4-pyridyl)acetylene and its derivatives
Bibliographic record
Abstract
The crystals of bis(4-pyridyl)acetylene are orthorhombic and belong to the space group Fddd. Solid-state investigation using conventional and Hirshfeld analytical techniques revealed valuable data and structural diversities that explain the wide gap between established crystal reports of co-crystals and metal organic frameworks and the pure form of the title compound. Hirshfeld surface analysis in this wise has proved to be a useful tool in unravelling complex intermolecular interactions and simplifying them at the 2D and 3D levels using sub-tools such as fingerprint plots and electrostatic potential surfaces. Both techniques have shown that the H∙∙∙Npyr interactions in the title compound are shorter than those in its polymorphic counterpart by 0.2 Å. The more stable network provided by hetero-molecular interactions in co-crystals and metal complexes of bis(4-pyridyl)acetylene shed light on their lengthy existence compared to the less favorable homo-molecular interactions in pure molecules of bis(4-pyridyl)acetylene.
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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".