c-Th4: Thermal Behavior of a Disilanylene-Bonded Thiophenophane in the Crystalline State

Toyotaka Nakae published a dataset on figshare in March 2026 detailing the thermal behavior of the synthesized macrocycle 2,2,3,3,5,5,6,6,8,8,9,9,11,11,12,12-hexadecamethyl-2,3,5,6,8,9,11,12-octasila-1,4,7,10(2,5)-tetrathiophenacyclododecaphane (c-Th4). The data includes single-crystal X-ray diffraction structures and differential scanning calorimetry results, confirming the absence of a thermosalient phase transition up to the melting point. The 447.5 KB dataset is provided in CIF format.

Use Cases

• Analyzing the relationship between intramolecular free volume and thermal responsiveness based on comparative analysis with a phenylene analogue.
• Studying the effect of thienylene spacer bond angles on conformational freedom and phase transitions based on variable-temperature X-ray diffraction data.
• Modeling columnar molecular assembly via CH−π interactions based on the chair-like square geometry revealed by crystallography.
• Designing new σ–π-conjugated macrocycles with controlled solid-state behaviors based on the structural principles highlighted in the findings.

Strengths

• Includes single-crystal X-ray diffraction data revealing a chair-like square molecular geometry.
• Provides comparative analysis with a previously reported analogue (c-Ph4) to explain suppressed thermal responsiveness.
• Data is licensed for non-commercial reuse under CC-BY-NC-4.0.

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The dataset is small (447.5 KB), indicating limited scope and likely a single compound study.

Provenance

Source

figshare

Collection Method

Data generated via Pd-catalyzed cyclization synthesis, single-crystal X-ray diffraction, and differential scanning calorimetry.

Time Range

Experimental data collection date is not specified.

Freshness

Last updated 2026-03-25 18:34:11; freshness should be verified.

Geography

Spatial coverage is not specified.