NX Triphenylamine Derivatives: Crystal Structures for High Mobility Organic Semiconductors

Crystallographic Information Files (CIF) for a series of sp3-carbon-bridged triphenylamine derivatives, authored by Tianhao Wang and last updated on 2026-04-13. The dataset contains structural data for molecules designed to improve hole transport in organic semiconductors. The work demonstrates a nonconjugative planarization strategy, showing a 3–4-fold increase in hole mobility for the fully planar N3 derivative.

Use Cases

• Simulating charge transport pathways based on the described optimized molecular packing.
• Analyzing the relationship between molecular planarization and electronic coupling based on the reported transfer integral distributions.
• Benchmarking computational models for hole reorganization energy against the reported ~50% reduction for the N3 derivative.
• Studying the effect of sp3-carbon bridging on crystal structure and intermolecular interactions in triphenylamine-based systems.

Strengths

• Dataset size is 843.7 KB, indicating a focused and manageable collection of structural files.
• Specific performance metrics are reported in the description, including a 3–4-fold increase in hole mobility and a ~50% reduction in hole reorganization energy.
• Data is provided in the standardized CIF format, suitable for structural analysis software.

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale statistical analysis.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's small size (843.7 KB) indicates a limited scope, likely containing only the specific molecular structures studied.

Provenance

Source

figshare

Collection Method

Likely contains computational or experimental crystallographic data generated as part of the described research.

Freshness

Last updated 2026-04-13 18:37:31; freshness should be verified.