Reverse Spin-Transition-Like Behavior in Organic Diradical PyPBN

Crystallographic Information File (CIF) data for the organic diradical PyPBN, which exhibits a reverse spin-transition-like phenomenon around 330 K. The dataset includes experimentally determined exchange coupling parameters and DFT calculations, indicating a drastic quenching of ferromagnetic coupling in the high-temperature phase. The data was authored by Rina Takano and last updated on May 15, 2026.

Use Cases

• Modeling spin-state energetics based on crystallographic torsion angles.
• Calibrating DFT calculations for magnetic exchange coupling parameters.
• Analyzing the relationship between π-delocalization and magnetic properties.
• Studying thermochromic and thermomagnetic material responses.

Strengths

• Includes experimentally determined exchange coupling parameters (2J/kB ≫ +300 K and +121(4) K).
• Contains DFT-calculated coupling parameters (+1448 K and +79 K) for comparison.
• Provides crystallographic analysis of two distinct phases (α and β).

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Likely contains experimental crystallographic data and computational results.

Freshness

Last updated 2026-05-15 03:04:12; freshness should be verified.