Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines
Bibliographic record
Abstract
A series of new crystal structures for the boron subphthalocyanine (BsubPc) derivatives chloro hexachloro BsubPc (Cl-Cl 6 BsubPc), chloro dodecachloro BsubPc (Cl-Cl 12 BsubPc), bromo/chloro hexachloro BsubPc (Br 0.27 |Cl 0.73 -Cl 6 BsubPc), bromo dodecachloro BsubPc (Br-Cl 12 BsubPc), and pentafluorophenoxy dodecachloro BsubPc (F 5 PhO-Cl 12 BsubPc) are reported. By combining these new crystal structures with a series of previously published structures into a comprehensive study, we have outlined several new structure crystal property/solid-state arrangement relationships for this expanded list of BsubPc derivatives. Parameters that were examined to establish the relationships include (a) geometric descriptors of the BsubPc molecular structure including the bowl shape of the BsubPcs; (b) molar density of the crystals; and (c) void volume fraction (Φ). Variations in the peripheral substituents (from hydrogen to fluorine and chlorine) were found to have a profound effect on the solid-state arrangement. No significant changes were noted when the axial substituent was varied from chlorine to bromine, whereas replacement of the axial halide with a pentafluorophenoxy fragment resulted in a notable change (as expected). It was also found that Cl-C 12 BsubPc (and its derivatives) had a high tendency to co-crystallize with solvents (form solvates), which resulted in a significantly different solid-state arrangement. We believe the observations detailed in this paper will lead to routes to engineer the crystallization of BsubPcs to facilitate tailored solid-state arrangement and properties.
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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".