High Z′ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls
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Bibliographic record
Abstract
Crystals of 4-[3-(trifluoromethyl)phenyl]-3H-1,2,3,5-dithiadiazol-3-yl grown by slow sublimation in a three-zone furnace form in P with Z = 12. The six independent molecules combine into two cis-oid and one twisted dimer, which arrange in a layer structure as two elegant clusters, with non-crystallographic four-fold and two-fold symmetry, respectively. Crystals of 4-(3-cyano-5-tertbutyl-phenyl)-3H-1,2,3,5-diselenadiazol-3-yl, formed from decomposition of a bis-diselenadiazolyl, grow in two forms under different sublimation conditions using the same furnace. The α form crystallizes in P with Z = 6 and the β in P21/c with Z = 20. The α polymorph consists of a distorted cis-oid dimer linked electrostatically to a monomer in the asymmetric unit. These cluster with a second unit to a centrosymmetric aggregate of six heterocycles. The β polymorph consists of clusters of four cis-oid dimers that link into chains along the b axis, whereas the fifth molecule links via –CN⋯Se supramolecular synthons into an infinite chain of monomers also along the b axis but out-of-register with the dimer chain. A carefully curated compilation of all 83 distinct 1,2,3,5-dithiadiazolyl and of all 24 distinct 1,2,3,5-diselenadiazolyl crystal structures reveals an extraordinarily large number of structures with Z′ > 1 (72%) and also those with Z′ ≥ 3 (24%), compared to the average for organic molecules over the whole collection in the Cambridge Structure Database. This high incidence is analyzed and attributed to competing intermolecular synthons.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it