Crystalline Sponge Gallery

G052 · Alkaloid

Caffeine

C8H10N4O2 · 194.19 g mol−1

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INTERACTIVE 3D STRUCTURE

Explore Caffeine in its crystalline sponge

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CHONCage
2D chemical structure of Caffeine
Caffeine · 2D chemical structure
3D crystal structure of Caffeine determined by the crystalline-sponge method
Caffeine · crystalline-sponge guest structure
Caffeine inside a crystalline sponge coordination cage
Caffeine · coordination-cage host–guest structure

Caffeine resolved by crystalline-sponge single-crystal X-ray diffraction.

The displayed model preserves the experimental heavy-atom coordinates and includes 10 hydrogen atoms from the verified valence model.

Molecular formula
C8H10N4O2
Molecular weight
194.19 g mol−1
CCDC accession
2463114 ↗
Host
Pd6L4 cage
Study
Angew. Chem. 2026
Compound in publication
41

SOURCE PUBLICATION

Second-Generation Crystalline Sponges Enabling Consistent Structure Analysis Under Standardized Conditions for Diverse Molecules

Angewandte Chemie International Edition 2026

DOI 10.1002/anie.202524615 ↗