Single-Crystal Structures and Growth Data for Non-Fullerene Acceptor Cocrystals

Liang-Sheng Liao's dataset provides crystallographic and experimental data on cocrystals of complex non-fullerene acceptor molecules like Y6. It includes single-crystal structures, growth mechanism studies, and demonstrations across 10 kinds of Y6-like molecules and 2 effective additives. The dataset was published on figshare in April 2026.

Use Cases

• Analyze the relationship between additive type and resulting crystal morphology or thickness (18 nm to 341 nm) from growth studies.
• Correlate molecular packing structures from CIF files with optoelectronic properties like polarized light response or second harmonic generation (SHG).
• Study the growth mechanism enabling large crystal formation, referencing central lengths of 450 μm and largest lengths of 1.5 mm.
• Validate the generalizability of the cocrystallization strategy using data from the 10 different Y6-like non-fullerene acceptor molecules tested.

Strengths

• Includes Micro Electron Diffraction Technology data for single-crystal structure determination, a first for these molecules.
• Demonstrates generalizability with experimental results across 10 distinct non-fullerene acceptor molecule types.
• Provides multimodal data including crystal structures (CIF), characterization data (DAT, PDF), and experimental videos (MP4).

Limitations

• The dataset is relatively small at 55.8 MB, limiting the volume of raw experimental or image data.
• Sample size for specific crystal measurements (e.g., thickness range) is not quantified in row counts.
• Focus is on a specific class of organic molecules (Y6-like NFAs), which may limit direct applicability to other material systems.

Provenance

Source

Liang-Sheng Liao via figshare.

Collection Method

Experimental data from additive-directed cocrystallization, single-crystal structure determination, and optoelectronic characterization.

Freshness

Last updated April 2026.