An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The dataset contains experimental data from a crystal diffraction study, likely including 3D coordinates, cell parameters, and quality measures. It was deposited by author Carmela Magliocchi.
Use Cases
- Validate computational chemistry models based on experimental crystal coordinates.
- Analyze molecular packing and intermolecular interactions based on 3D structural data.
- Train machine learning models for property prediction based on crystallographic parameters.
- Study the relationship between experimental conditions and resulting crystal quality measures.
Strengths
- Data originates from the Cambridge Structural Database, a world repository for the domain.
- The description specifies the dataset includes experimental data from a crystal diffraction study.
- The deposited dataset is noted as freely available from the CCDC.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- Cambridge Structural Database (CCDC)
- Collection Method
- Experimental crystal diffraction study.