CCDC 939967 is 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, contributed by author Bakonyi, Bettina. The deposited data is freely available from the CCDC and likely includes 3D coordinates, cell parameters, and experimental conditions.
Use Cases
- Validate computational chemistry models based on experimental 3D coordinates.
- Analyze molecular packing and intermolecular interactions based on cell parameters and space group.
- Train machine learning models for crystal structure prediction based on quality measures and experimental conditions.
Strengths
- Data originates from the Cambridge Structural Database, a world repository for the domain.
- The description specifies the dataset includes 3D coordinates, cell parameters, space group, and experimental conditions.
Limitations
- Row count and dataset size are unknown, which may limit suitability assessment.
- Column-level documentation is absent; field semantics must be inferred after download.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- Cambridge Structural Database (CCDC)
- Collection Method
- Experimental data from a crystal diffraction study.