Squaraine Dye Crystal Structures and Optical Properties for Amine Sensing

CIF files containing single-crystal X-ray diffraction data for the dye molecule bis(1,3,5-trihydroxyphenyl) squaraine (SQPH), published by Parker A. E. Mikkelsen on figshare in April 2026. The dataset includes structural analysis from crystals grown in various solvents, complementary UV–visible spectroscopy, and electrochemical data. It supports research into structure–property relationships and the development of optical sensors for gaseous amines.

Use Cases

• Modeling structure–property relationships based on slip-stacked crystal motifs described in the study.
• Developing optical amine sensors based on the described reversible color change and decolorization of SQPH films.
• Training models to predict J-aggregate formation based on solvent conditions and acid-base titrations mentioned in the description.
• Engineering ink formulations for flexible electronics based on the high-throughput coating technique described.

Strengths

• Crystal structures are derived from single-crystal X-ray diffraction analysis, a high-resolution technique.
• The study includes complementary data from UV–visible spectroscopy, electrochemistry, and practical film testing.
• Data is openly available under a CC-BY-NC-4.0 license for non-commercial use.

Limitations

• The dataset is 797.5 KB, indicating a very limited scope focused on a single compound.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.

Provenance

Source

figshare

Collection Method

Experimental data from single-crystal X-ray diffraction, spectroscopy, electrochemistry, and film coating.

Time Range

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Freshness

Last updated 2026-04-09 20:14:29; freshness should be verified.

Geography

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