Stacking Efficiency of Diselenadiazolyl π-Dimers. Consequences for Electronic Structure and Transport Properties
Bibliographic record
Abstract
The preparation and crystal structure of 5-cyanofuran-2-[1,2,3,5-diselenadiazolyl], [RCN(2)Se(2)] (R = 5-cyanofuran), is reported. Crystal data for C(6)H(2)ON(3)Se(2): monoclinic, space group P2(1), a = 7.1121(7), b= 20.541(2), c =20.923(2) A, beta = 99.785(1) degrees, Z = 16. The crystal structure consists of diselenadiazolyl pi-dimer stacks running parallel to the x direction; the asymmetric unit consists of four pi-dimer units. The dimers are aligned into snakelike ribbons along the y direction, with consecutive dimers linked by head-to-tail CN-Se contacts. Each pi-dimer stack is bordered by two out-of-register stacks, but most interstack Se-Se contacts lie outside the van der Waals separation. Along the pi-dimer stacks, the intradimer Se-Se distances range from 3.183(10) to 3.294(1) A, and the interdimer Se-Se distances range from 3.826(1) to 3.945(1) A. Like other pi-dimer stacked diselenadiazolyls, [C(6)H(2)ON(3)Se(2)](2) is diamagnetic over the temperature range 4-380K. Variable temperature single-crystal conductivity measurements reveal a room-temperature conductivity near 10(-5) S cm(-1) and provide a calculated band gap of 0.72 eV. The structural results and transport properties are interpreted in the light of Extended Hückel band structure calculations.
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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) | 0.002 | 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".