Proposed crystal structure of dequalinium chloride Form A, C <sub>30</sub> H <sub>40</sub> N <sub>4</sub> Cl <sub>2</sub>
Bibliographic record
Abstract
Abstract The crystal structure of Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P4 2 2 1 2 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å 3 , and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all- trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File ™ (PDF ® ).
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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".