Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation
Bibliographic record
Abstract
The crystal structure of boron subphthalocyanine chloride [systematic name: chlorido(subphthalocyaninato)boron], C24H12BClN6, a material of widespread interest in organic electronic device applications, has been redetermined with a higher precision using large single crystals obtained via slow train sublimation. Details are given for the construction and operation of the train sublimation system, which has been designed to reproducibly yield single crystals suitable for diffraction experiments in a manner which approximates the vacuum deposition conditions commonly used to fabricate organic electronic devices. Diffraction experiments were conducted using two crystal samples and four temperatures (90, 123, 147 and 295 K), enabling a discussion of changes in the unit cell and intermolecular interactions with respect to temperature and in comparison to two previously published structures of Cl-BsubPc. The redetermined structure confirms the original structure published 41 years ago [Meller & Ossko (1972). Monatsh. Chem. 103, 150-155], with significantly improved precision for the geometric parameters. Analysis of the crystal structure revealed three intersecting ribbon motifs formed through a combination of π-π and halogen-π (specifically B-Cl...π) interactions. H atoms were refined independently in order to facilitate a thorough discussion of these intermolecular interactions using Hirshfeld surface analysis.
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How this classification was reachedexpand
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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 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) | 0.002 | 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 teacher head, 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".